2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propanoic acid

C17H23NO3 — CID 19082477

IUPAC2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(C(=O)C2CCC(CN)CC2)cc1
InChIInChI=1S/C17H23NO3/c1-11(17(20)21)13-6-8-15(9-7-13)16(19)14-4-2-12(10-18)3-5-14/h6-9,11-12,14H,2-5,10,18H2,1H3,(H,20,21)
InChIKeyJXDOAAYLPIIEKK-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.82
Rot. Bonds5

About 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propanoic acid

2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propanoic acid (PubChem CID 19082477) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propanoic acid
PubChem CID19082477
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(C(=O)C2CCC(CN)CC2)cc1
InChIInChI=1S/C17H23NO3/c1-11(17(20)21)13-6-8-15(9-7-13)16(19)14-4-2-12(10-18)3-5-14/h6-9,11-12,14H,2-5,10,18H2,1H3,(H,20,21)
InChIKeyJXDOAAYLPIIEKK-UHFFFAOYSA-N
XLogP2.82
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propanoic acid (CID 19082477) is 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(C(=O)C2CCC(CN)CC2)cc1.
What is the InChIKey of 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propanoic acid?
The InChIKey is JXDOAAYLPIIEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-11(17(20)21)13-6-8-15(9-7-13)16(19)14-4-2-12(10-18)3-5-14/h6-9,11-12,14H,2-5,10,18H2,1H3,(H,20,21).
What are the key properties of 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propanoic acid?
2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propanoic acid has a molecular weight of 289.38 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propanoic acid is sourced from PubChem (CID 19082477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).