2-(azepan-1-yl)-2-(2,4-dichlorophenyl)propanoic acid

C15H19Cl2NO2 — CID 61058559

IUPAC2-(azepan-1-yl)-2-(2,4-dichlorophenyl)propanoic acid
SMILESCC(C(=O)O)(c1ccc(Cl)cc1Cl)N1CCCCCC1
InChIInChI=1S/C15H19Cl2NO2/c1-15(14(19)20,18-8-4-2-3-5-9-18)12-7-6-11(16)10-13(12)17/h6-7,10H,2-5,8-9H2,1H3,(H,19,20)
InChIKeySPZVKQWSWLXRNO-UHFFFAOYSA-N
MW316.23 g/mol
LogP4.17
Rot. Bonds3

About 2-(azepan-1-yl)-2-(2,4-dichlorophenyl)propanoic acid

2-(azepan-1-yl)-2-(2,4-dichlorophenyl)propanoic acid (PubChem CID 61058559) has the molecular formula C15H19Cl2NO2 and a molecular weight of 316.23 g/mol. Its IUPAC name is 2-(azepan-1-yl)-2-(2,4-dichlorophenyl)propanoic acid.

Molecular Properties

Compound Name2-(azepan-1-yl)-2-(2,4-dichlorophenyl)propanoic acid
PubChem CID61058559
Molecular FormulaC15H19Cl2NO2
Molecular Weight316.23 g/mol
Exact Mass315.08
IUPAC Name2-(azepan-1-yl)-2-(2,4-dichlorophenyl)propanoic acid
SMILESCC(C(=O)O)(c1ccc(Cl)cc1Cl)N1CCCCCC1
InChIInChI=1S/C15H19Cl2NO2/c1-15(14(19)20,18-8-4-2-3-5-9-18)12-7-6-11(16)10-13(12)17/h6-7,10H,2-5,8-9H2,1H3,(H,19,20)
InChIKeySPZVKQWSWLXRNO-UHFFFAOYSA-N
XLogP4.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(azepan-1-yl)-3-(2,5-dichlorophenyl)butanoic acid
CID 64527529
3-(2,5-dichlorophenyl)-3-piperidin-1-ylbutanoic acid
CID 64526651
2-phenyl-2-piperidin-1-ylpropanoic acid
CID 43803809
2-(2,4-dichloro-5-fluorophenyl)-2-piperazin-1-ylpropanoic acid
CID 61002485
2-naphthalen-1-yl-2-pyrrolidin-1-ylpropanoic acid
CID 43803468
2-(azepan-1-yl)-2-(4-bromophenyl)propanoic acid
CID 61057163
N-[2-(2,4-dichlorophenyl)propan-2-yl]cyclohexanecarboxamide
CID 110441759
2-(1,4-diazepan-1-yl)-2-(2,5-difluorophenyl)propanoic acid
CID 60994245
3-(azepan-1-yl)-3-(3-chloro-4-fluorophenyl)butanoic acid
CID 64529090
2-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 61057480
2-(2,4-dichlorophenyl)propan-2-ol
CID 67803482
(2R,3R)-3-(2,4-dichlorophenyl)-2,3-dihydroxybutanoic acid
CID 118141013

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-2-(2,4-dichlorophenyl)propanoic acid?
The IUPAC name of 2-(azepan-1-yl)-2-(2,4-dichlorophenyl)propanoic acid (CID 61058559) is 2-(azepan-1-yl)-2-(2,4-dichlorophenyl)propanoic acid.
What is the SMILES notation for 2-(azepan-1-yl)-2-(2,4-dichlorophenyl)propanoic acid?
The canonical SMILES for 2-(azepan-1-yl)-2-(2,4-dichlorophenyl)propanoic acid is CC(C(=O)O)(c1ccc(Cl)cc1Cl)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-2-(2,4-dichlorophenyl)propanoic acid?
The InChIKey is SPZVKQWSWLXRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2NO2/c1-15(14(19)20,18-8-4-2-3-5-9-18)12-7-6-11(16)10-13(12)17/h6-7,10H,2-5,8-9H2,1H3,(H,19,20).
What are the key properties of 2-(azepan-1-yl)-2-(2,4-dichlorophenyl)propanoic acid?
2-(azepan-1-yl)-2-(2,4-dichlorophenyl)propanoic acid has a molecular weight of 316.23 g/mol, XLogP of 4.17, 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)-2-(2,4-dichlorophenyl)propanoic acid is sourced from PubChem (CID 61058559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).