1-[2-amino-1-(4-chlorophenyl)butyl]-4-methylazepan-4-ol

C17H27ClN2O — CID 107403919

IUPAC1-[2-amino-1-(4-chlorophenyl)butyl]-4-methylazepan-4-ol
SMILESCCC(N)C(c1ccc(Cl)cc1)N1CCCC(C)(O)CC1
InChIInChI=1S/C17H27ClN2O/c1-3-15(19)16(13-5-7-14(18)8-6-13)20-11-4-9-17(2,21)10-12-20/h5-8,15-16,21H,3-4,9-12,19H2,1-2H3
InChIKeyOCXCQVARMVRAIB-UHFFFAOYSA-N
MW310.87 g/mol
LogP3.36
Rot. Bonds4

About 1-[2-amino-1-(4-chlorophenyl)butyl]-4-methylazepan-4-ol

1-[2-amino-1-(4-chlorophenyl)butyl]-4-methylazepan-4-ol (PubChem CID 107403919) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is 1-[2-amino-1-(4-chlorophenyl)butyl]-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-[2-amino-1-(4-chlorophenyl)butyl]-4-methylazepan-4-ol
PubChem CID107403919
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name1-[2-amino-1-(4-chlorophenyl)butyl]-4-methylazepan-4-ol
SMILESCCC(N)C(c1ccc(Cl)cc1)N1CCCC(C)(O)CC1
InChIInChI=1S/C17H27ClN2O/c1-3-15(19)16(13-5-7-14(18)8-6-13)20-11-4-9-17(2,21)10-12-20/h5-8,15-16,21H,3-4,9-12,19H2,1-2H3
InChIKeyOCXCQVARMVRAIB-UHFFFAOYSA-N
XLogP3.36
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-amino-1-(4-chlorophenyl)ethyl]-4-methylazepan-4-ol
CID 107403850
1-(4-chlorophenyl)-1-thiomorpholin-4-ylbutan-2-amine
CID 55015329
1-[2-amino-1-(4-methoxyphenyl)butyl]-3-methylpyrrolidin-3-ol
CID 103355454
1-(4-chlorophenyl)-1-(4-methylazepan-1-yl)butan-2-amine
CID 63624404
1-[2-amino-1-(5-chlorothiophen-2-yl)butyl]-4-methylpiperidin-4-ol
CID 81097160
4-[2-amino-1-(4-chlorophenyl)butyl]-1,4-diazepan-2-one
CID 65361217
1-[2-amino-1-(furan-2-yl)butyl]-4-methylpiperidin-4-ol
CID 81097054
1-(4-chlorophenyl)-1-(3,4-dimethylpyrrolidin-1-yl)butan-2-amine
CID 79182425
1-(4-methylphenyl)-1-piperidin-1-ylbutan-2-amine
CID 55016527
1-(4-butan-2-ylpiperazin-1-yl)-1-(4-chlorophenyl)propan-2-amine
CID 62774780
1-(4-methylphenyl)-1-(1,4-oxazepan-4-yl)butan-2-amine
CID 55153137
4-methyl-1-(1-phenylethyl)azepan-4-ol
CID 107407753

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-1-(4-chlorophenyl)butyl]-4-methylazepan-4-ol?
The IUPAC name of 1-[2-amino-1-(4-chlorophenyl)butyl]-4-methylazepan-4-ol (CID 107403919) is 1-[2-amino-1-(4-chlorophenyl)butyl]-4-methylazepan-4-ol.
What is the SMILES notation for 1-[2-amino-1-(4-chlorophenyl)butyl]-4-methylazepan-4-ol?
The canonical SMILES for 1-[2-amino-1-(4-chlorophenyl)butyl]-4-methylazepan-4-ol is CCC(N)C(c1ccc(Cl)cc1)N1CCCC(C)(O)CC1.
What is the InChIKey of 1-[2-amino-1-(4-chlorophenyl)butyl]-4-methylazepan-4-ol?
The InChIKey is OCXCQVARMVRAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-3-15(19)16(13-5-7-14(18)8-6-13)20-11-4-9-17(2,21)10-12-20/h5-8,15-16,21H,3-4,9-12,19H2,1-2H3.
What are the key properties of 1-[2-amino-1-(4-chlorophenyl)butyl]-4-methylazepan-4-ol?
1-[2-amino-1-(4-chlorophenyl)butyl]-4-methylazepan-4-ol has a molecular weight of 310.87 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-1-(4-chlorophenyl)butyl]-4-methylazepan-4-ol is sourced from PubChem (CID 107403919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).