3-(azepan-1-yl)-3-(3,4-dichlorophenyl)propanoic acid

C15H19Cl2NO2 — CID 64526745

IUPAC3-(azepan-1-yl)-3-(3,4-dichlorophenyl)propanoic acid
SMILESO=C(O)CC(c1ccc(Cl)c(Cl)c1)N1CCCCCC1
InChIInChI=1S/C15H19Cl2NO2/c16-12-6-5-11(9-13(12)17)14(10-15(19)20)18-7-3-1-2-4-8-18/h5-6,9,14H,1-4,7-8,10H2,(H,19,20)
InChIKeyBCPDACKNATYPRB-UHFFFAOYSA-N
MW316.23 g/mol
LogP4.39
Rot. Bonds4

About 3-(azepan-1-yl)-3-(3,4-dichlorophenyl)propanoic acid

3-(azepan-1-yl)-3-(3,4-dichlorophenyl)propanoic acid (PubChem CID 64526745) has the molecular formula C15H19Cl2NO2 and a molecular weight of 316.23 g/mol. Its IUPAC name is 3-(azepan-1-yl)-3-(3,4-dichlorophenyl)propanoic acid.

Molecular Properties

Compound Name3-(azepan-1-yl)-3-(3,4-dichlorophenyl)propanoic acid
PubChem CID64526745
Molecular FormulaC15H19Cl2NO2
Molecular Weight316.23 g/mol
Exact Mass315.08
IUPAC Name3-(azepan-1-yl)-3-(3,4-dichlorophenyl)propanoic acid
SMILESO=C(O)CC(c1ccc(Cl)c(Cl)c1)N1CCCCCC1
InChIInChI=1S/C15H19Cl2NO2/c16-12-6-5-11(9-13(12)17)14(10-15(19)20)18-7-3-1-2-4-8-18/h5-6,9,14H,1-4,7-8,10H2,(H,19,20)
InChIKeyBCPDACKNATYPRB-UHFFFAOYSA-N
XLogP4.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 54.39
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
3-(azepan-1-yl)-3-(4-chlorophenyl)propanoic acid
CID 64528301
(3R)-3-(4-fluorophenyl)-3-piperidin-1-ylpropanoic acid
CID 94690411
3-(azepan-1-yl)-3-(4-bromo-3-fluorophenyl)propanoic acid
CID 81440678
3-(azepan-1-yl)-3-(4-bromo-3-methylphenyl)propanoic acid
CID 66480513
3-(2-chlorophenyl)-3-piperidin-1-ylpropanoic acid
CID 64527224
3-(4-chloro-3-fluorophenyl)-3-morpholin-4-ylpropanoic acid
CID 64528321
3-(7-chloro-1,3-benzodioxol-5-yl)-3-piperidin-1-ylpropanoic acid
CID 64527595
3-(6-methyl-3-pyridinyl)-3-piperidin-1-ylpropanoic acid
CID 104823824
3-(4-cyclopropylphenyl)-3-piperidin-1-ylpropanoic acid
CID 79978018
3-(7-chloro-1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropanoic acid
CID 64528915
2-(3,4-dichlorophenyl)-N,N-dimethyl-2-pyrrolidin-1-ylethanamine
CID 54766010

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-3-(3,4-dichlorophenyl)propanoic acid?
The IUPAC name of 3-(azepan-1-yl)-3-(3,4-dichlorophenyl)propanoic acid (CID 64526745) is 3-(azepan-1-yl)-3-(3,4-dichlorophenyl)propanoic acid.
What is the SMILES notation for 3-(azepan-1-yl)-3-(3,4-dichlorophenyl)propanoic acid?
The canonical SMILES for 3-(azepan-1-yl)-3-(3,4-dichlorophenyl)propanoic acid is O=C(O)CC(c1ccc(Cl)c(Cl)c1)N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-yl)-3-(3,4-dichlorophenyl)propanoic acid?
The InChIKey is BCPDACKNATYPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2NO2/c16-12-6-5-11(9-13(12)17)14(10-15(19)20)18-7-3-1-2-4-8-18/h5-6,9,14H,1-4,7-8,10H2,(H,19,20).
What are the key properties of 3-(azepan-1-yl)-3-(3,4-dichlorophenyl)propanoic acid?
3-(azepan-1-yl)-3-(3,4-dichlorophenyl)propanoic acid has a molecular weight of 316.23 g/mol, XLogP of 4.39, 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-(3,4-dichlorophenyl)propanoic acid is sourced from PubChem (CID 64526745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).