2-[2-(aminomethyl)phenyl]-1-[2-(hydroxymethyl)azepan-1-yl]ethanone

C16H24N2O2 — CID 116634492

IUPAC2-[2-(aminomethyl)phenyl]-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
SMILESNCc1ccccc1CC(=O)N1CCCCCC1CO
InChIInChI=1S/C16H24N2O2/c17-11-14-7-4-3-6-13(14)10-16(20)18-9-5-1-2-8-15(18)12-19/h3-4,6-7,15,19H,1-2,5,8-12,17H2
InChIKeyDNALPQNHEFJTSO-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.45
Rot. Bonds4

About 2-[2-(aminomethyl)phenyl]-1-[2-(hydroxymethyl)azepan-1-yl]ethanone

2-[2-(aminomethyl)phenyl]-1-[2-(hydroxymethyl)azepan-1-yl]ethanone (PubChem CID 116634492) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-[2-(aminomethyl)phenyl]-1-[2-(hydroxymethyl)azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-(aminomethyl)phenyl]-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
PubChem CID116634492
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name2-[2-(aminomethyl)phenyl]-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
SMILESNCc1ccccc1CC(=O)N1CCCCCC1CO
InChIInChI=1S/C16H24N2O2/c17-11-14-7-4-3-6-13(14)10-16(20)18-9-5-1-2-8-15(18)12-19/h3-4,6-7,15,19H,1-2,5,8-12,17H2
InChIKeyDNALPQNHEFJTSO-UHFFFAOYSA-N
XLogP1.45
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-(aminomethyl)phenyl]-1-[2-(hydroxymethyl)azepan-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(aminomethyl)phenyl]-1-(2-methylazepan-1-yl)ethanone
CID 81322400
1-[2-(hydroxymethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone
CID 43421559
2-[2-(aminomethyl)phenoxy]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 107211770
2-[2-(aminomethyl)phenoxy]-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 107211766
2-(2,6-dichlorophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636222
2-[2-(aminomethyl)phenyl]-1-(2,3-dimethylpiperidin-1-yl)ethanone
CID 81322765
1-(2-ethylazepan-1-yl)-2-(2-hydroxyphenyl)ethanone
CID 112695780
(2-ethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636551
2-(2,6-dichlorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66260583
2-(2,6-dichlorophenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 61409223
1-[2-(hydroxymethyl)azepan-1-yl]-2-(1H-pyrazol-5-yl)ethanone
CID 116636251
2-(2-amino-1,3-thiazol-4-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116634520

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)phenyl]-1-[2-(hydroxymethyl)azepan-1-yl]ethanone?
The IUPAC name of 2-[2-(aminomethyl)phenyl]-1-[2-(hydroxymethyl)azepan-1-yl]ethanone (CID 116634492) is 2-[2-(aminomethyl)phenyl]-1-[2-(hydroxymethyl)azepan-1-yl]ethanone.
What is the SMILES notation for 2-[2-(aminomethyl)phenyl]-1-[2-(hydroxymethyl)azepan-1-yl]ethanone?
The canonical SMILES for 2-[2-(aminomethyl)phenyl]-1-[2-(hydroxymethyl)azepan-1-yl]ethanone is NCc1ccccc1CC(=O)N1CCCCCC1CO.
What is the InChIKey of 2-[2-(aminomethyl)phenyl]-1-[2-(hydroxymethyl)azepan-1-yl]ethanone?
The InChIKey is DNALPQNHEFJTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c17-11-14-7-4-3-6-13(14)10-16(20)18-9-5-1-2-8-15(18)12-19/h3-4,6-7,15,19H,1-2,5,8-12,17H2.
What are the key properties of 2-[2-(aminomethyl)phenyl]-1-[2-(hydroxymethyl)azepan-1-yl]ethanone?
2-[2-(aminomethyl)phenyl]-1-[2-(hydroxymethyl)azepan-1-yl]ethanone has a molecular weight of 276.38 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)phenyl]-1-[2-(hydroxymethyl)azepan-1-yl]ethanone is sourced from PubChem (CID 116634492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).