2-[4-[4-(aminomethyl)-1-formylcyclohexyl]phenyl]propanoic acid

C17H23NO3 — CID 174964882

IUPAC2-[4-[4-(aminomethyl)-1-formylcyclohexyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(C2(C=O)CCC(CN)CC2)cc1
InChIInChI=1S/C17H23NO3/c1-12(16(20)21)14-2-4-15(5-3-14)17(11-19)8-6-13(10-18)7-9-17/h2-5,11-13H,6-10,18H2,1H3,(H,20,21)
InChIKeyBVRFMMQEUYAOIB-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.46
Rot. Bonds5

About 2-[4-[4-(aminomethyl)-1-formylcyclohexyl]phenyl]propanoic acid

2-[4-[4-(aminomethyl)-1-formylcyclohexyl]phenyl]propanoic acid (PubChem CID 174964882) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[4-[4-(aminomethyl)-1-formylcyclohexyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[4-(aminomethyl)-1-formylcyclohexyl]phenyl]propanoic acid
PubChem CID174964882
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name2-[4-[4-(aminomethyl)-1-formylcyclohexyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(C2(C=O)CCC(CN)CC2)cc1
InChIInChI=1S/C17H23NO3/c1-12(16(20)21)14-2-4-15(5-3-14)17(11-19)8-6-13(10-18)7-9-17/h2-5,11-13H,6-10,18H2,1H3,(H,20,21)
InChIKeyBVRFMMQEUYAOIB-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[4-[4-(aminomethyl)-1-formylcyclohexyl]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(aminomethyl)-1-formylcyclohexyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[4-(aminomethyl)-1-formylcyclohexyl]phenyl]propanoic acid (CID 174964882) is 2-[4-[4-(aminomethyl)-1-formylcyclohexyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[4-(aminomethyl)-1-formylcyclohexyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[4-(aminomethyl)-1-formylcyclohexyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(C2(C=O)CCC(CN)CC2)cc1.
What is the InChIKey of 2-[4-[4-(aminomethyl)-1-formylcyclohexyl]phenyl]propanoic acid?
The InChIKey is BVRFMMQEUYAOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12(16(20)21)14-2-4-15(5-3-14)17(11-19)8-6-13(10-18)7-9-17/h2-5,11-13H,6-10,18H2,1H3,(H,20,21).
What are the key properties of 2-[4-[4-(aminomethyl)-1-formylcyclohexyl]phenyl]propanoic acid?
2-[4-[4-(aminomethyl)-1-formylcyclohexyl]phenyl]propanoic acid has a molecular weight of 289.38 g/mol, XLogP of 2.46, 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)-1-formylcyclohexyl]phenyl]propanoic acid is sourced from PubChem (CID 174964882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).