2-methyl-3-[(1-methylcyclohexyl)amino]butanoic acid

C12H23NO2 — CID 103718946

IUPAC2-methyl-3-[(1-methylcyclohexyl)amino]butanoic acid
SMILESCC(NC1(C)CCCCC1)C(C)C(=O)O
InChIInChI=1S/C12H23NO2/c1-9(11(14)15)10(2)13-12(3)7-5-4-6-8-12/h9-10,13H,4-8H2,1-3H3,(H,14,15)
InChIKeyMDRGDXWJPDOVFO-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.41
Rot. Bonds4

About 2-methyl-3-[(1-methylcyclohexyl)amino]butanoic acid

2-methyl-3-[(1-methylcyclohexyl)amino]butanoic acid (PubChem CID 103718946) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 2-methyl-3-[(1-methylcyclohexyl)amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(1-methylcyclohexyl)amino]butanoic acid
PubChem CID103718946
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name2-methyl-3-[(1-methylcyclohexyl)amino]butanoic acid
SMILESCC(NC1(C)CCCCC1)C(C)C(=O)O
InChIInChI=1S/C12H23NO2/c1-9(11(14)15)10(2)13-12(3)7-5-4-6-8-12/h9-10,13H,4-8H2,1-3H3,(H,14,15)
InChIKeyMDRGDXWJPDOVFO-UHFFFAOYSA-N
XLogP2.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-methyl-3-[(1-methylcyclohexyl)amino]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 2-methyl-3-[(1-methylcyclohexyl)amino]butanoic acid?
The IUPAC name of 2-methyl-3-[(1-methylcyclohexyl)amino]butanoic acid (CID 103718946) is 2-methyl-3-[(1-methylcyclohexyl)amino]butanoic acid.
What is the SMILES notation for 2-methyl-3-[(1-methylcyclohexyl)amino]butanoic acid?
The canonical SMILES for 2-methyl-3-[(1-methylcyclohexyl)amino]butanoic acid is CC(NC1(C)CCCCC1)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[(1-methylcyclohexyl)amino]butanoic acid?
The InChIKey is MDRGDXWJPDOVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-9(11(14)15)10(2)13-12(3)7-5-4-6-8-12/h9-10,13H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 2-methyl-3-[(1-methylcyclohexyl)amino]butanoic acid?
2-methyl-3-[(1-methylcyclohexyl)amino]butanoic acid has a molecular weight of 213.32 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(1-methylcyclohexyl)amino]butanoic acid is sourced from PubChem (CID 103718946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).