3-(azepan-1-yl)-3-(4-chlorophenyl)propanoic acid

C15H20ClNO2 — CID 64528301

IUPAC3-(azepan-1-yl)-3-(4-chlorophenyl)propanoic acid
SMILESO=C(O)CC(c1ccc(Cl)cc1)N1CCCCCC1
InChIInChI=1S/C15H20ClNO2/c16-13-7-5-12(6-8-13)14(11-15(18)19)17-9-3-1-2-4-10-17/h5-8,14H,1-4,9-11H2,(H,18,19)
InChIKeyXLGZQBJUWCSMCQ-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.73
Rot. Bonds4

About 3-(azepan-1-yl)-3-(4-chlorophenyl)propanoic acid

3-(azepan-1-yl)-3-(4-chlorophenyl)propanoic acid (PubChem CID 64528301) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 3-(azepan-1-yl)-3-(4-chlorophenyl)propanoic acid.

Molecular Properties

Compound Name3-(azepan-1-yl)-3-(4-chlorophenyl)propanoic acid
PubChem CID64528301
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name3-(azepan-1-yl)-3-(4-chlorophenyl)propanoic acid
SMILESO=C(O)CC(c1ccc(Cl)cc1)N1CCCCCC1
InChIInChI=1S/C15H20ClNO2/c16-13-7-5-12(6-8-13)14(11-15(18)19)17-9-3-1-2-4-10-17/h5-8,14H,1-4,9-11H2,(H,18,19)
InChIKeyXLGZQBJUWCSMCQ-UHFFFAOYSA-N
XLogP3.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(azepan-1-yl)-3-(3-chloro-4-fluorophenyl)propanoic acid
CID 81160650
(3R)-3-(4-fluorophenyl)-3-piperidin-1-ylpropanoic acid
CID 94690411
3-(azepan-1-yl)-3-(3,4-dichlorophenyl)propanoic acid
CID 64526745
3-(4-cyclopropylphenyl)-3-piperidin-1-ylpropanoic acid
CID 79978018
2-(4-chlorophenyl)-2-pyrrolidin-1-ylethanamine;oxalic acid
CID 45075211
3-(5-chloro-2-fluorophenyl)-3-piperidin-1-ylpropanoic acid
CID 114866811
3-[4-(dimethylamino)phenyl]-3-pyrrolidin-1-ylpropanoic acid
CID 82133328
3-(azepan-1-yl)-3-(4-bromo-3-fluorophenyl)propanoic acid
CID 81440678
3-(2-chlorophenyl)-3-piperidin-1-ylpropanoic acid
CID 64527224
3-(6-methyl-3-pyridinyl)-3-piperidin-1-ylpropanoic acid
CID 104823824
1-[1-(4-chlorophenyl)-2-(sulfinoamino)ethyl]piperidine
CID 166594815
3-(azepan-1-yl)-3-(4-bromo-3-methylphenyl)propanoic acid
CID 66480513

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-3-(4-chlorophenyl)propanoic acid?
The IUPAC name of 3-(azepan-1-yl)-3-(4-chlorophenyl)propanoic acid (CID 64528301) is 3-(azepan-1-yl)-3-(4-chlorophenyl)propanoic acid.
What is the SMILES notation for 3-(azepan-1-yl)-3-(4-chlorophenyl)propanoic acid?
The canonical SMILES for 3-(azepan-1-yl)-3-(4-chlorophenyl)propanoic acid is O=C(O)CC(c1ccc(Cl)cc1)N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-yl)-3-(4-chlorophenyl)propanoic acid?
The InChIKey is XLGZQBJUWCSMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c16-13-7-5-12(6-8-13)14(11-15(18)19)17-9-3-1-2-4-10-17/h5-8,14H,1-4,9-11H2,(H,18,19).
What are the key properties of 3-(azepan-1-yl)-3-(4-chlorophenyl)propanoic acid?
3-(azepan-1-yl)-3-(4-chlorophenyl)propanoic acid has a molecular weight of 281.78 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-3-(4-chlorophenyl)propanoic acid is sourced from PubChem (CID 64528301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).