3-(azepan-1-yl)-3-(4-bromo-3-methylphenyl)propanoic acid

C16H22BrNO2 — CID 66480513

IUPAC3-(azepan-1-yl)-3-(4-bromo-3-methylphenyl)propanoic acid
SMILESCc1cc(C(CC(=O)O)N2CCCCCC2)ccc1Br
InChIInChI=1S/C16H22BrNO2/c1-12-10-13(6-7-14(12)17)15(11-16(19)20)18-8-4-2-3-5-9-18/h6-7,10,15H,2-5,8-9,11H2,1H3,(H,19,20)
InChIKeyGINMRPLSUKTZKD-UHFFFAOYSA-N
MW340.26 g/mol
LogP4.15
Rot. Bonds4

About 3-(azepan-1-yl)-3-(4-bromo-3-methylphenyl)propanoic acid

3-(azepan-1-yl)-3-(4-bromo-3-methylphenyl)propanoic acid (PubChem CID 66480513) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 3-(azepan-1-yl)-3-(4-bromo-3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(azepan-1-yl)-3-(4-bromo-3-methylphenyl)propanoic acid
PubChem CID66480513
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name3-(azepan-1-yl)-3-(4-bromo-3-methylphenyl)propanoic acid
SMILESCc1cc(C(CC(=O)O)N2CCCCCC2)ccc1Br
InChIInChI=1S/C16H22BrNO2/c1-12-10-13(6-7-14(12)17)15(11-16(19)20)18-8-4-2-3-5-9-18/h6-7,10,15H,2-5,8-9,11H2,1H3,(H,19,20)
InChIKeyGINMRPLSUKTZKD-UHFFFAOYSA-N
XLogP4.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(azepan-1-yl)-3-(4-bromo-3-fluorophenyl)propanoic acid
CID 81440678
3-(3-bromo-4-methylphenyl)-3-morpholin-4-ylpropanoic acid
CID 105403444
3-(azepan-1-yl)-3-(3,4-dichlorophenyl)propanoic acid
CID 64526745
3-(6-methyl-3-pyridinyl)-3-piperidin-1-ylpropanoic acid
CID 104823824
3-(azepan-1-yl)-3-(4-chlorophenyl)propanoic acid
CID 64528301
(3R)-3-(4-fluorophenyl)-3-piperidin-1-ylpropanoic acid
CID 94690411
ethyl 3-(4-bromo-3-methylphenyl)-3-morpholin-4-ylpropanoate
CID 66481310
3-(4-bromo-5-methylthiophen-2-yl)-3-piperidin-1-ylpropanoic acid
CID 102844853
3-(2-bromo-5-fluorophenyl)-3-piperidin-1-ylpropanoic acid
CID 114078048
3-(azepan-1-yl)-3-(3-chloro-4-fluorophenyl)propanoic acid
CID 81160650
3-(3,5-difluorophenyl)-3-pyrrolidin-1-ylpropanoic acid
CID 106534415
3-[4-(dimethylamino)phenyl]-3-pyrrolidin-1-ylpropanoic acid
CID 82133328

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-3-(4-bromo-3-methylphenyl)propanoic acid?
The IUPAC name of 3-(azepan-1-yl)-3-(4-bromo-3-methylphenyl)propanoic acid (CID 66480513) is 3-(azepan-1-yl)-3-(4-bromo-3-methylphenyl)propanoic acid.
What is the SMILES notation for 3-(azepan-1-yl)-3-(4-bromo-3-methylphenyl)propanoic acid?
The canonical SMILES for 3-(azepan-1-yl)-3-(4-bromo-3-methylphenyl)propanoic acid is Cc1cc(C(CC(=O)O)N2CCCCCC2)ccc1Br.
What is the InChIKey of 3-(azepan-1-yl)-3-(4-bromo-3-methylphenyl)propanoic acid?
The InChIKey is GINMRPLSUKTZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-12-10-13(6-7-14(12)17)15(11-16(19)20)18-8-4-2-3-5-9-18/h6-7,10,15H,2-5,8-9,11H2,1H3,(H,19,20).
What are the key properties of 3-(azepan-1-yl)-3-(4-bromo-3-methylphenyl)propanoic acid?
3-(azepan-1-yl)-3-(4-bromo-3-methylphenyl)propanoic acid has a molecular weight of 340.26 g/mol, XLogP of 4.15, 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-bromo-3-methylphenyl)propanoic acid is sourced from PubChem (CID 66480513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).