3-(azepan-1-yl)-2-(2-methylphenyl)propanoic acid

C16H23NO2 — CID 117244237

IUPAC3-(azepan-1-yl)-2-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1C(CN1CCCCCC1)C(=O)O
InChIInChI=1S/C16H23NO2/c1-13-8-4-5-9-14(13)15(16(18)19)12-17-10-6-2-3-7-11-17/h4-5,8-9,15H,2-3,6-7,10-12H2,1H3,(H,18,19)
InChIKeyZVZVJXKTNFGPLF-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.04
Rot. Bonds4

About 3-(azepan-1-yl)-2-(2-methylphenyl)propanoic acid

3-(azepan-1-yl)-2-(2-methylphenyl)propanoic acid (PubChem CID 117244237) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 3-(azepan-1-yl)-2-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(azepan-1-yl)-2-(2-methylphenyl)propanoic acid
PubChem CID117244237
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name3-(azepan-1-yl)-2-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1C(CN1CCCCCC1)C(=O)O
InChIInChI=1S/C16H23NO2/c1-13-8-4-5-9-14(13)15(16(18)19)12-17-10-6-2-3-7-11-17/h4-5,8-9,15H,2-3,6-7,10-12H2,1H3,(H,18,19)
InChIKeyZVZVJXKTNFGPLF-UHFFFAOYSA-N
XLogP3.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-phenyl-3-piperidin-1-ylpropanoic acid;hydrochloride
CID 67449753
2-phenyl-3-pyrrolidin-1-ylpropanoic acid;hydrochloride
CID 119031136
2-(azepan-1-yl)-1-(2-methylphenyl)ethanamine
CID 16787615
3-cyclopropyl-2-(2-methylphenyl)propanoic acid
CID 79441994
ethane;1-[2-(2-methylphenyl)propyl]pyrrolidine
CID 143114244
N-[1-(2-methylphenyl)ethyl]-1-piperidin-1-ylpropan-2-amine
CID 43749115
2-(4-ethylphenyl)-3-piperidin-1-ylpropanoic acid
CID 82090555
2-(5-bromofuran-2-yl)-3-piperidin-1-ylpropanoic acid
CID 117240855
3-(azepan-1-yl)-2-(4-methoxyphenyl)propanoic acid
CID 117245121
2-(2-methoxyphenyl)-3-morpholin-4-ylpropanoic acid
CID 82091723
3-(cyclopentylamino)-2-(2-methylphenyl)propanoic acid
CID 117244178
2-(2-methylphenyl)hexanedioic acid
CID 135381848

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-2-(2-methylphenyl)propanoic acid?
The IUPAC name of 3-(azepan-1-yl)-2-(2-methylphenyl)propanoic acid (CID 117244237) is 3-(azepan-1-yl)-2-(2-methylphenyl)propanoic acid.
What is the SMILES notation for 3-(azepan-1-yl)-2-(2-methylphenyl)propanoic acid?
The canonical SMILES for 3-(azepan-1-yl)-2-(2-methylphenyl)propanoic acid is Cc1ccccc1C(CN1CCCCCC1)C(=O)O.
What is the InChIKey of 3-(azepan-1-yl)-2-(2-methylphenyl)propanoic acid?
The InChIKey is ZVZVJXKTNFGPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-13-8-4-5-9-14(13)15(16(18)19)12-17-10-6-2-3-7-11-17/h4-5,8-9,15H,2-3,6-7,10-12H2,1H3,(H,18,19).
What are the key properties of 3-(azepan-1-yl)-2-(2-methylphenyl)propanoic acid?
3-(azepan-1-yl)-2-(2-methylphenyl)propanoic acid has a molecular weight of 261.37 g/mol, XLogP of 3.04, 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)-2-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 117244237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).