4-amino-4-[2-(4-methylcyclohexyl)phenyl]butanoic acid

C17H25NO2 — CID 117440873

IUPAC4-amino-4-[2-(4-methylcyclohexyl)phenyl]butanoic acid
SMILESCC1CCC(c2ccccc2C(N)CCC(=O)O)CC1
InChIInChI=1S/C17H25NO2/c1-12-6-8-13(9-7-12)14-4-2-3-5-15(14)16(18)10-11-17(19)20/h2-5,12-13,16H,6-11,18H2,1H3,(H,19,20)
InChIKeySTNOGEBVZFDABX-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.84
Rot. Bonds5

About 4-amino-4-[2-(4-methylcyclohexyl)phenyl]butanoic acid

4-amino-4-[2-(4-methylcyclohexyl)phenyl]butanoic acid (PubChem CID 117440873) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 4-amino-4-[2-(4-methylcyclohexyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-amino-4-[2-(4-methylcyclohexyl)phenyl]butanoic acid
PubChem CID117440873
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name4-amino-4-[2-(4-methylcyclohexyl)phenyl]butanoic acid
SMILESCC1CCC(c2ccccc2C(N)CCC(=O)O)CC1
InChIInChI=1S/C17H25NO2/c1-12-6-8-13(9-7-12)14-4-2-3-5-15(14)16(18)10-11-17(19)20/h2-5,12-13,16H,6-11,18H2,1H3,(H,19,20)
InChIKeySTNOGEBVZFDABX-UHFFFAOYSA-N
XLogP3.84
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-amino-4-[2-(4-methylcyclohexyl)phenyl]butanoic 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 4-amino-4-[2-(4-methylcyclohexyl)phenyl]butanoic acid?
The IUPAC name of 4-amino-4-[2-(4-methylcyclohexyl)phenyl]butanoic acid (CID 117440873) is 4-amino-4-[2-(4-methylcyclohexyl)phenyl]butanoic acid.
What is the SMILES notation for 4-amino-4-[2-(4-methylcyclohexyl)phenyl]butanoic acid?
The canonical SMILES for 4-amino-4-[2-(4-methylcyclohexyl)phenyl]butanoic acid is CC1CCC(c2ccccc2C(N)CCC(=O)O)CC1.
What is the InChIKey of 4-amino-4-[2-(4-methylcyclohexyl)phenyl]butanoic acid?
The InChIKey is STNOGEBVZFDABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-12-6-8-13(9-7-12)14-4-2-3-5-15(14)16(18)10-11-17(19)20/h2-5,12-13,16H,6-11,18H2,1H3,(H,19,20).
What are the key properties of 4-amino-4-[2-(4-methylcyclohexyl)phenyl]butanoic acid?
4-amino-4-[2-(4-methylcyclohexyl)phenyl]butanoic acid has a molecular weight of 275.39 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[2-(4-methylcyclohexyl)phenyl]butanoic acid is sourced from PubChem (CID 117440873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).