2-(azepan-1-yl)-1-(4-chlorophenyl)-2-methylpropan-1-amine

C16H25ClN2 — CID 79050777

IUPAC2-(azepan-1-yl)-1-(4-chlorophenyl)-2-methylpropan-1-amine
SMILESCC(C)(C(N)c1ccc(Cl)cc1)N1CCCCCC1
InChIInChI=1S/C16H25ClN2/c1-16(2,19-11-5-3-4-6-12-19)15(18)13-7-9-14(17)10-8-13/h7-10,15H,3-6,11-12,18H2,1-2H3
InChIKeyXUXWHQYVLDJRCM-UHFFFAOYSA-N
MW280.84 g/mol
LogP3.99
Rot. Bonds3

About 2-(azepan-1-yl)-1-(4-chlorophenyl)-2-methylpropan-1-amine

2-(azepan-1-yl)-1-(4-chlorophenyl)-2-methylpropan-1-amine (PubChem CID 79050777) has the molecular formula C16H25ClN2 and a molecular weight of 280.84 g/mol. Its IUPAC name is 2-(azepan-1-yl)-1-(4-chlorophenyl)-2-methylpropan-1-amine.

Molecular Properties

Compound Name2-(azepan-1-yl)-1-(4-chlorophenyl)-2-methylpropan-1-amine
PubChem CID79050777
Molecular FormulaC16H25ClN2
Molecular Weight280.84 g/mol
Exact Mass280.17
IUPAC Name2-(azepan-1-yl)-1-(4-chlorophenyl)-2-methylpropan-1-amine
SMILESCC(C)(C(N)c1ccc(Cl)cc1)N1CCCCCC1
InChIInChI=1S/C16H25ClN2/c1-16(2,19-11-5-3-4-6-12-19)15(18)13-7-9-14(17)10-8-13/h7-10,15H,3-6,11-12,18H2,1-2H3
InChIKeyXUXWHQYVLDJRCM-UHFFFAOYSA-N
XLogP3.99
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.84
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-1-(4-chlorophenyl)-2-methylpropan-1-amine?
The IUPAC name of 2-(azepan-1-yl)-1-(4-chlorophenyl)-2-methylpropan-1-amine (CID 79050777) is 2-(azepan-1-yl)-1-(4-chlorophenyl)-2-methylpropan-1-amine.
What is the SMILES notation for 2-(azepan-1-yl)-1-(4-chlorophenyl)-2-methylpropan-1-amine?
The canonical SMILES for 2-(azepan-1-yl)-1-(4-chlorophenyl)-2-methylpropan-1-amine is CC(C)(C(N)c1ccc(Cl)cc1)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-1-(4-chlorophenyl)-2-methylpropan-1-amine?
The InChIKey is XUXWHQYVLDJRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2/c1-16(2,19-11-5-3-4-6-12-19)15(18)13-7-9-14(17)10-8-13/h7-10,15H,3-6,11-12,18H2,1-2H3.
What are the key properties of 2-(azepan-1-yl)-1-(4-chlorophenyl)-2-methylpropan-1-amine?
2-(azepan-1-yl)-1-(4-chlorophenyl)-2-methylpropan-1-amine has a molecular weight of 280.84 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-1-(4-chlorophenyl)-2-methylpropan-1-amine is sourced from PubChem (CID 79050777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).