1-(3,5-dimethylphenyl)-3-[2-(hydroxymethyl)azepan-1-yl]propan-1-one

C18H27NO2 — CID 116638047

IUPAC1-(3,5-dimethylphenyl)-3-[2-(hydroxymethyl)azepan-1-yl]propan-1-one
SMILESCc1cc(C)cc(C(=O)CCN2CCCCCC2CO)c1
InChIInChI=1S/C18H27NO2/c1-14-10-15(2)12-16(11-14)18(21)7-9-19-8-5-3-4-6-17(19)13-20/h10-12,17,20H,3-9,13H2,1-2H3
InChIKeyIUADMLVHEHLUGL-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.11
Rot. Bonds5

About 1-(3,5-dimethylphenyl)-3-[2-(hydroxymethyl)azepan-1-yl]propan-1-one

1-(3,5-dimethylphenyl)-3-[2-(hydroxymethyl)azepan-1-yl]propan-1-one (PubChem CID 116638047) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[2-(hydroxymethyl)azepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[2-(hydroxymethyl)azepan-1-yl]propan-1-one
PubChem CID116638047
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name1-(3,5-dimethylphenyl)-3-[2-(hydroxymethyl)azepan-1-yl]propan-1-one
SMILESCc1cc(C)cc(C(=O)CCN2CCCCCC2CO)c1
InChIInChI=1S/C18H27NO2/c1-14-10-15(2)12-16(11-14)18(21)7-9-19-8-5-3-4-6-17(19)13-20/h10-12,17,20H,3-9,13H2,1-2H3
InChIKeyIUADMLVHEHLUGL-UHFFFAOYSA-N
XLogP3.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromophenyl)-3-[2-(hydroxymethyl)azepan-1-yl]propan-1-one
CID 116638066
1-(3-chlorophenyl)-3-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 62631068
2-[2-(hydroxymethyl)azepan-1-yl]-1-(4-methylphenyl)ethanone
CID 116635378
[1-[(3,5-dimethylphenyl)methyl]piperidin-2-yl]methanol
CID 60685146
3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propanoic acid
CID 94161350
1-(3-methylphenyl)-3-(2-methylpiperidin-1-yl)propan-1-one
CID 62629678
1-(3,5-dimethylphenyl)-6-piperidin-1-ylhexan-1-one
CID 54177221
[(2R)-1-[2-(3,5-dimethylphenoxy)ethyl]pyrrolidin-2-yl]methanol
CID 62046348
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-(3-methylphenyl)ethanone
CID 62035550
1-(5-fluoro-2-pyridinyl)-3-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 83125914
4-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylbutan-1-one
CID 14615613
(3-chloro-5-methylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116635898

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[2-(hydroxymethyl)azepan-1-yl]propan-1-one?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[2-(hydroxymethyl)azepan-1-yl]propan-1-one (CID 116638047) is 1-(3,5-dimethylphenyl)-3-[2-(hydroxymethyl)azepan-1-yl]propan-1-one.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[2-(hydroxymethyl)azepan-1-yl]propan-1-one?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[2-(hydroxymethyl)azepan-1-yl]propan-1-one is Cc1cc(C)cc(C(=O)CCN2CCCCCC2CO)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[2-(hydroxymethyl)azepan-1-yl]propan-1-one?
The InChIKey is IUADMLVHEHLUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-14-10-15(2)12-16(11-14)18(21)7-9-19-8-5-3-4-6-17(19)13-20/h10-12,17,20H,3-9,13H2,1-2H3.
What are the key properties of 1-(3,5-dimethylphenyl)-3-[2-(hydroxymethyl)azepan-1-yl]propan-1-one?
1-(3,5-dimethylphenyl)-3-[2-(hydroxymethyl)azepan-1-yl]propan-1-one has a molecular weight of 289.42 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[2-(hydroxymethyl)azepan-1-yl]propan-1-one is sourced from PubChem (CID 116638047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).