2-(azepan-1-yl)-3-(2-chlorophenyl)-2-methylpropanoic acid

C16H22ClNO2 — CID 84746800

IUPAC2-(azepan-1-yl)-3-(2-chlorophenyl)-2-methylpropanoic acid
SMILESCC(Cc1ccccc1Cl)(C(=O)O)N1CCCCCC1
InChIInChI=1S/C16H22ClNO2/c1-16(15(19)20,18-10-6-2-3-7-11-18)12-13-8-4-5-9-14(13)17/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H,19,20)
InChIKeyCWEDQPIHIYIWEA-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.60
Rot. Bonds4

About 2-(azepan-1-yl)-3-(2-chlorophenyl)-2-methylpropanoic acid

2-(azepan-1-yl)-3-(2-chlorophenyl)-2-methylpropanoic acid (PubChem CID 84746800) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 2-(azepan-1-yl)-3-(2-chlorophenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(azepan-1-yl)-3-(2-chlorophenyl)-2-methylpropanoic acid
PubChem CID84746800
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name2-(azepan-1-yl)-3-(2-chlorophenyl)-2-methylpropanoic acid
SMILESCC(Cc1ccccc1Cl)(C(=O)O)N1CCCCCC1
InChIInChI=1S/C16H22ClNO2/c1-16(15(19)20,18-10-6-2-3-7-11-18)12-13-8-4-5-9-14(13)17/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H,19,20)
InChIKeyCWEDQPIHIYIWEA-UHFFFAOYSA-N
XLogP3.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.60
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)-3-(2-chlorophenyl)-2-methylpropanoic acid?
The IUPAC name of 2-(azepan-1-yl)-3-(2-chlorophenyl)-2-methylpropanoic acid (CID 84746800) is 2-(azepan-1-yl)-3-(2-chlorophenyl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(azepan-1-yl)-3-(2-chlorophenyl)-2-methylpropanoic acid?
The canonical SMILES for 2-(azepan-1-yl)-3-(2-chlorophenyl)-2-methylpropanoic acid is CC(Cc1ccccc1Cl)(C(=O)O)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-3-(2-chlorophenyl)-2-methylpropanoic acid?
The InChIKey is CWEDQPIHIYIWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-16(15(19)20,18-10-6-2-3-7-11-18)12-13-8-4-5-9-14(13)17/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H,19,20).
What are the key properties of 2-(azepan-1-yl)-3-(2-chlorophenyl)-2-methylpropanoic acid?
2-(azepan-1-yl)-3-(2-chlorophenyl)-2-methylpropanoic acid has a molecular weight of 295.81 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-3-(2-chlorophenyl)-2-methylpropanoic acid is sourced from PubChem (CID 84746800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).