BENZYLAMINE
CNP0287581.0 · C7H9N · View on COCONUT ↗
Identifiers
| Name | BENZYLAMINE |
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| IUPAC Name | phenylmethanamine |
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| COCONUT ID | CNP0287581.0 |
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| CAS | 100-46-9, 89551-24-6 |
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| InChIKey | WGQKYBSKWIADBV-UHFFFAOYSA-N |
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| InChI | InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2 |
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| SMILES | NCC1=CC=CC=C1 |
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Properties
| Molecular Formula | C7H9N |
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| Molecular Weight | 107.16 |
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| Exact Mass | 107.07350 |
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| Log P (ALogP) | 1.15 |
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| TPSA | 26.02 |
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| H-Bond Donors / Acceptors | 1 / 1 |
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| Rotatable Bonds | 1 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.57 |
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| NP-likeness | -0.23 |
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Classification
| NP Pathway | Alkaloids |
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| NP Superclass | Pseudoalkaloids |
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| NP Class | Phenylalanine-derived alkaloids |
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| Chemical Superclass | Benzenoids |
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| Chemical Class | Benzene and substituted derivatives |
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| Chemical Subclass | Benzene and substituted derivatives |
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Reported in GR-MAPs Plants
Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.
