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

C18H27NO2 — CID 116635374

IUPAC2-[2-(hydroxymethyl)azepan-1-yl]-1-(4-propylphenyl)ethanone
SMILESCCCc1ccc(C(=O)CN2CCCCCC2CO)cc1
InChIInChI=1S/C18H27NO2/c1-2-6-15-8-10-16(11-9-15)18(21)13-19-12-5-3-4-7-17(19)14-20/h8-11,17,20H,2-7,12-14H2,1H3
InChIKeyIHKPPSGUZAKNDD-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.06
Rot. Bonds6

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

2-[2-(hydroxymethyl)azepan-1-yl]-1-(4-propylphenyl)ethanone (PubChem CID 116635374) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)azepan-1-yl]-1-(4-propylphenyl)ethanone.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)azepan-1-yl]-1-(4-propylphenyl)ethanone
PubChem CID116635374
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name2-[2-(hydroxymethyl)azepan-1-yl]-1-(4-propylphenyl)ethanone
SMILESCCCc1ccc(C(=O)CN2CCCCCC2CO)cc1
InChIInChI=1S/C18H27NO2/c1-2-6-15-8-10-16(11-9-15)18(21)13-19-12-5-3-4-7-17(19)14-20/h8-11,17,20H,2-7,12-14H2,1H3
InChIKeyIHKPPSGUZAKNDD-UHFFFAOYSA-N
XLogP3.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-ethylazepan-1-yl)-1-(4-propylphenyl)ethanone
CID 104690736
2-[2-(hydroxymethyl)azepan-1-yl]-1-(4-methylphenyl)ethanone
CID 116635378
1-(4-chlorophenyl)-2-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 62035218
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-methylphenyl)ethanone
CID 62036905
1-(3,4-dihydroxyphenyl)-2-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 62035024
1-(4-propylphenyl)-2-pyrrolidin-1-ylethanone
CID 43219358
2-(2-ethylazepan-1-yl)-1-phenylethanone
CID 104690677
1-[4-(difluoromethoxy)phenyl]-2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 6363229
1-(3-bromo-4-methoxyphenyl)-2-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116635406
1-(4-aminophenyl)-2-[2-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 82256579
[1-[2-(4-aminophenyl)ethyl]azepan-2-yl]methanol
CID 116634212
2-(2,6-dimethylpiperidin-1-yl)-1-(4-propylphenyl)ethanone
CID 43219533

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)azepan-1-yl]-1-(4-propylphenyl)ethanone?
The IUPAC name of 2-[2-(hydroxymethyl)azepan-1-yl]-1-(4-propylphenyl)ethanone (CID 116635374) is 2-[2-(hydroxymethyl)azepan-1-yl]-1-(4-propylphenyl)ethanone.
What is the SMILES notation for 2-[2-(hydroxymethyl)azepan-1-yl]-1-(4-propylphenyl)ethanone?
The canonical SMILES for 2-[2-(hydroxymethyl)azepan-1-yl]-1-(4-propylphenyl)ethanone is CCCc1ccc(C(=O)CN2CCCCCC2CO)cc1.
What is the InChIKey of 2-[2-(hydroxymethyl)azepan-1-yl]-1-(4-propylphenyl)ethanone?
The InChIKey is IHKPPSGUZAKNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-2-6-15-8-10-16(11-9-15)18(21)13-19-12-5-3-4-7-17(19)14-20/h8-11,17,20H,2-7,12-14H2,1H3.
What are the key properties of 2-[2-(hydroxymethyl)azepan-1-yl]-1-(4-propylphenyl)ethanone?
2-[2-(hydroxymethyl)azepan-1-yl]-1-(4-propylphenyl)ethanone has a molecular weight of 289.42 g/mol, XLogP of 3.06, 6 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-propylphenyl)ethanone is sourced from PubChem (CID 116635374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).