1-(azepan-1-yl)-2-[[3-(hydroxymethyl)phenyl]methylamino]ethanone

C16H24N2O2 — CID 107230604

IUPAC1-(azepan-1-yl)-2-[[3-(hydroxymethyl)phenyl]methylamino]ethanone
SMILESO=C(CNCc1cccc(CO)c1)N1CCCCCC1
InChIInChI=1S/C16H24N2O2/c19-13-15-7-5-6-14(10-15)11-17-12-16(20)18-8-3-1-2-4-9-18/h5-7,10,17,19H,1-4,8-9,11-13H2
InChIKeyDTEIONYXQROYCO-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.67
Rot. Bonds5

About 1-(azepan-1-yl)-2-[[3-(hydroxymethyl)phenyl]methylamino]ethanone

1-(azepan-1-yl)-2-[[3-(hydroxymethyl)phenyl]methylamino]ethanone (PubChem CID 107230604) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[[3-(hydroxymethyl)phenyl]methylamino]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[[3-(hydroxymethyl)phenyl]methylamino]ethanone
PubChem CID107230604
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-(azepan-1-yl)-2-[[3-(hydroxymethyl)phenyl]methylamino]ethanone
SMILESO=C(CNCc1cccc(CO)c1)N1CCCCCC1
InChIInChI=1S/C16H24N2O2/c19-13-15-7-5-6-14(10-15)11-17-12-16(20)18-8-3-1-2-4-9-18/h5-7,10,17,19H,1-4,8-9,11-13H2
InChIKeyDTEIONYXQROYCO-UHFFFAOYSA-N
XLogP1.67
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-(methoxymethyl)phenyl]methylamino]-1-pyrrolidin-1-ylethanone
CID 54896178
2-[(3,4-dibromophenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 113255289
2-[(3-fluoro-4-hydroxyphenyl)methylamino]-1-piperidin-1-ylethanone
CID 107685980
1-(azepan-1-yl)-2-(thiophen-3-ylmethylamino)ethanone
CID 60975399
2-[(3-methylphenyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone
CID 60903513
2-[(4-bromo-3-chlorophenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 103581539
2-[(3-bromo-4-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 112684699
1-pyrrolidin-1-yl-2-[(3,4,5-trifluorophenyl)methylamino]ethanone
CID 112689137
2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1-pyrrolidin-1-ylethanone
CID 113242919
1-(azepan-1-yl)-2-[(4-methoxyphenyl)methylamino]ethanone
CID 28575460
1-(azepan-1-yl)-2-[2-(3-chlorophenyl)ethylamino]ethanone
CID 109006698
2-[(2-methoxy-4-pyridinyl)methylamino]-1-piperidin-1-ylethanone
CID 62990090

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[[3-(hydroxymethyl)phenyl]methylamino]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[[3-(hydroxymethyl)phenyl]methylamino]ethanone (CID 107230604) is 1-(azepan-1-yl)-2-[[3-(hydroxymethyl)phenyl]methylamino]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[[3-(hydroxymethyl)phenyl]methylamino]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[[3-(hydroxymethyl)phenyl]methylamino]ethanone is O=C(CNCc1cccc(CO)c1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[[3-(hydroxymethyl)phenyl]methylamino]ethanone?
The InChIKey is DTEIONYXQROYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c19-13-15-7-5-6-14(10-15)11-17-12-16(20)18-8-3-1-2-4-9-18/h5-7,10,17,19H,1-4,8-9,11-13H2.
What are the key properties of 1-(azepan-1-yl)-2-[[3-(hydroxymethyl)phenyl]methylamino]ethanone?
1-(azepan-1-yl)-2-[[3-(hydroxymethyl)phenyl]methylamino]ethanone has a molecular weight of 276.38 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[[3-(hydroxymethyl)phenyl]methylamino]ethanone is sourced from PubChem (CID 107230604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).