1-[2-(hydroxymethyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone

C16H23NO3 — CID 116636020

IUPAC1-[2-(hydroxymethyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone
SMILESCc1ccccc1OCC(=O)N1CCCCCC1CO
InChIInChI=1S/C16H23NO3/c1-13-7-4-5-9-15(13)20-12-16(19)17-10-6-2-3-8-14(17)11-18/h4-5,7,9,14,18H,2-3,6,8,10-12H2,1H3
InChIKeyKWABWQVRRPKDEE-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.14
Rot. Bonds4

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

1-[2-(hydroxymethyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone (PubChem CID 116636020) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone
PubChem CID116636020
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name1-[2-(hydroxymethyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone
SMILESCc1ccccc1OCC(=O)N1CCCCCC1CO
InChIInChI=1S/C16H23NO3/c1-13-7-4-5-9-15(13)20-12-16(19)17-10-6-2-3-8-14(17)11-18/h4-5,7,9,14,18H,2-3,6,8,10-12H2,1H3
InChIKeyKWABWQVRRPKDEE-UHFFFAOYSA-N
XLogP2.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-ethylpiperidin-1-yl)-2-(2-methylphenoxy)ethanone
CID 112977253
2-(2,4-dimethylphenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636107
2-(2-fluorophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636221
2-(2,4-dimethylphenoxy)-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43421409
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 79028625
2-(2,4-dimethylphenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 79030302
2-(3,4-dimethylphenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636323
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
1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 116636305
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 110366114
1-[2-(2-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 43239597

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone?
The IUPAC name of 1-[2-(hydroxymethyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone (CID 116636020) is 1-[2-(hydroxymethyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone.
What is the SMILES notation for 1-[2-(hydroxymethyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone?
The canonical SMILES for 1-[2-(hydroxymethyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone is Cc1ccccc1OCC(=O)N1CCCCCC1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone?
The InChIKey is KWABWQVRRPKDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-13-7-4-5-9-15(13)20-12-16(19)17-10-6-2-3-8-14(17)11-18/h4-5,7,9,14,18H,2-3,6,8,10-12H2,1H3.
What are the key properties of 1-[2-(hydroxymethyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone?
1-[2-(hydroxymethyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone has a molecular weight of 277.36 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone is sourced from PubChem (CID 116636020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).