2-[2-(hydroxymethyl)azepan-1-yl]-1-(4-methylphenyl)ethanone

C16H23NO2 — CID 116635378

IUPAC2-[2-(hydroxymethyl)azepan-1-yl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CN2CCCCCC2CO)cc1
InChIInChI=1S/C16H23NO2/c1-13-6-8-14(9-7-13)16(19)11-17-10-4-2-3-5-15(17)12-18/h6-9,15,18H,2-5,10-12H2,1H3
InChIKeyCRLXTYCFSAYSMF-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.41
Rot. Bonds4

About 2-[2-(hydroxymethyl)azepan-1-yl]-1-(4-methylphenyl)ethanone

2-[2-(hydroxymethyl)azepan-1-yl]-1-(4-methylphenyl)ethanone (PubChem CID 116635378) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)azepan-1-yl]-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)azepan-1-yl]-1-(4-methylphenyl)ethanone
PubChem CID116635378
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name2-[2-(hydroxymethyl)azepan-1-yl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CN2CCCCCC2CO)cc1
InChIInChI=1S/C16H23NO2/c1-13-6-8-14(9-7-13)16(19)11-17-10-4-2-3-5-15(17)12-18/h6-9,15,18H,2-5,10-12H2,1H3
InChIKeyCRLXTYCFSAYSMF-UHFFFAOYSA-N
XLogP2.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-(hydroxymethyl)azepan-1-yl]-1-(4-methylphenyl)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-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-methylphenyl)ethanone
CID 62036905
1-(4-chlorophenyl)-2-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 62035218
2-[2-(hydroxymethyl)azepan-1-yl]-1-(4-propylphenyl)ethanone
CID 116635374
1-(3,4-dihydroxyphenyl)-2-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 62035024
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-(3-methylphenyl)ethanone
CID 62035550
1-[4-(difluoromethoxy)phenyl]-2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 6363229
1-[2-(4-methylphenyl)-2-oxoethyl]piperidine-2-carboxamide
CID 60680985
1-(3-bromo-4-methoxyphenyl)-2-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116635406
2-(2-ethylazepan-1-yl)-1-phenylethanone
CID 104690677
1-(4-aminophenyl)-2-[2-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 82256579
2-(2-ethylazepan-1-yl)-1-(4-propylphenyl)ethanone
CID 104690736
1-[2-(4-methylphenyl)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 16770156

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)azepan-1-yl]-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-[2-(hydroxymethyl)azepan-1-yl]-1-(4-methylphenyl)ethanone (CID 116635378) is 2-[2-(hydroxymethyl)azepan-1-yl]-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-[2-(hydroxymethyl)azepan-1-yl]-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-[2-(hydroxymethyl)azepan-1-yl]-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)CN2CCCCCC2CO)cc1.
What is the InChIKey of 2-[2-(hydroxymethyl)azepan-1-yl]-1-(4-methylphenyl)ethanone?
The InChIKey is CRLXTYCFSAYSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-13-6-8-14(9-7-13)16(19)11-17-10-4-2-3-5-15(17)12-18/h6-9,15,18H,2-5,10-12H2,1H3.
What are the key properties of 2-[2-(hydroxymethyl)azepan-1-yl]-1-(4-methylphenyl)ethanone?
2-[2-(hydroxymethyl)azepan-1-yl]-1-(4-methylphenyl)ethanone has a molecular weight of 261.37 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)azepan-1-yl]-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 116635378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).