[1-[3-(2-chlorophenyl)-3-(methylamino)propyl]azepan-2-yl]methanol

C17H27ClN2O — CID 116638092

IUPAC[1-[3-(2-chlorophenyl)-3-(methylamino)propyl]azepan-2-yl]methanol
SMILESCNC(CCN1CCCCCC1CO)c1ccccc1Cl
InChIInChI=1S/C17H27ClN2O/c1-19-17(15-8-4-5-9-16(15)18)10-12-20-11-6-2-3-7-14(20)13-21/h4-5,8-9,14,17,19,21H,2-3,6-7,10-13H2,1H3
InChIKeyUEBVBZGNSBLSQU-UHFFFAOYSA-N
MW310.87 g/mol
LogP3.23
Rot. Bonds6

About [1-[3-(2-chlorophenyl)-3-(methylamino)propyl]azepan-2-yl]methanol

[1-[3-(2-chlorophenyl)-3-(methylamino)propyl]azepan-2-yl]methanol (PubChem CID 116638092) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is [1-[3-(2-chlorophenyl)-3-(methylamino)propyl]azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-[3-(2-chlorophenyl)-3-(methylamino)propyl]azepan-2-yl]methanol
PubChem CID116638092
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name[1-[3-(2-chlorophenyl)-3-(methylamino)propyl]azepan-2-yl]methanol
SMILESCNC(CCN1CCCCCC1CO)c1ccccc1Cl
InChIInChI=1S/C17H27ClN2O/c1-19-17(15-8-4-5-9-16(15)18)10-12-20-11-6-2-3-7-14(20)13-21/h4-5,8-9,14,17,19,21H,2-3,6-7,10-13H2,1H3
InChIKeyUEBVBZGNSBLSQU-UHFFFAOYSA-N
XLogP3.23
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [1-[3-(2-chlorophenyl)-3-(methylamino)propyl]azepan-2-yl]methanol with MolForge

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Related Compounds

[1-[3-(4-chlorophenyl)-3-(methylamino)propyl]piperidin-2-yl]methanol
CID 62642989
1-(2-chlorophenyl)-3-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-ol
CID 62629485
1-(2-bromophenyl)-3-(2-ethylazepan-1-yl)-N-methylpropan-1-amine
CID 104691933
[1-[3-(4-bromophenyl)-3-(methylamino)propyl]piperidin-2-yl]methanol
CID 62617417
1-(4-bromo-2-chlorophenyl)-3-(2-ethylpyrrolidin-1-yl)-N-methylpropan-1-amine
CID 82779580
3-[2-(hydroxymethyl)piperidin-1-yl]-1-phenylpropan-1-ol
CID 62612282
4-[2-(hydroxymethyl)azepan-1-yl]butan-2-ol
CID 116636768
1-(2-chlorophenyl)-N-methyl-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine
CID 102886573
1-(2-chlorophenyl)-3-(3,4-dimethylpiperazin-1-yl)-N-methylpropan-1-amine
CID 63635128
[1-[3-amino-3-(2-methylphenyl)propyl]pyrrolidin-2-yl]methanol
CID 62629452
1-(2-chlorophenyl)-3-(4-ethyl-3-methylpiperazin-1-yl)-N-methylpropan-1-amine
CID 63635659
1-(2-chlorophenyl)-3-(3,4-dimethoxypyrrolidin-1-yl)-N-methylpropan-1-amine
CID 103539176

Frequently Asked Questions

What is the IUPAC name of [1-[3-(2-chlorophenyl)-3-(methylamino)propyl]azepan-2-yl]methanol?
The IUPAC name of [1-[3-(2-chlorophenyl)-3-(methylamino)propyl]azepan-2-yl]methanol (CID 116638092) is [1-[3-(2-chlorophenyl)-3-(methylamino)propyl]azepan-2-yl]methanol.
What is the SMILES notation for [1-[3-(2-chlorophenyl)-3-(methylamino)propyl]azepan-2-yl]methanol?
The canonical SMILES for [1-[3-(2-chlorophenyl)-3-(methylamino)propyl]azepan-2-yl]methanol is CNC(CCN1CCCCCC1CO)c1ccccc1Cl.
What is the InChIKey of [1-[3-(2-chlorophenyl)-3-(methylamino)propyl]azepan-2-yl]methanol?
The InChIKey is UEBVBZGNSBLSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-19-17(15-8-4-5-9-16(15)18)10-12-20-11-6-2-3-7-14(20)13-21/h4-5,8-9,14,17,19,21H,2-3,6-7,10-13H2,1H3.
What are the key properties of [1-[3-(2-chlorophenyl)-3-(methylamino)propyl]azepan-2-yl]methanol?
[1-[3-(2-chlorophenyl)-3-(methylamino)propyl]azepan-2-yl]methanol has a molecular weight of 310.87 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(2-chlorophenyl)-3-(methylamino)propyl]azepan-2-yl]methanol is sourced from PubChem (CID 116638092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).