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

C12H23NO2 — CID 103244876

IUPAC3-methyl-2-[(1-methylcyclohexyl)amino]butanoic acid
SMILESCC(C)C(NC1(C)CCCCC1)C(=O)O
InChIInChI=1S/C12H23NO2/c1-9(2)10(11(14)15)13-12(3)7-5-4-6-8-12/h9-10,13H,4-8H2,1-3H3,(H,14,15)
InChIKeyGQCSJBOSAIHBFI-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.41
Rot. Bonds4

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

3-methyl-2-[(1-methylcyclohexyl)amino]butanoic acid (PubChem CID 103244876) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 3-methyl-2-[(1-methylcyclohexyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(1-methylcyclohexyl)amino]butanoic acid
PubChem CID103244876
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name3-methyl-2-[(1-methylcyclohexyl)amino]butanoic acid
SMILESCC(C)C(NC1(C)CCCCC1)C(=O)O
InChIInChI=1S/C12H23NO2/c1-9(2)10(11(14)15)13-12(3)7-5-4-6-8-12/h9-10,13H,4-8H2,1-3H3,(H,14,15)
InChIKeyGQCSJBOSAIHBFI-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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(1-methylcyclohexyl)amino]butanoic acid?
The IUPAC name of 3-methyl-2-[(1-methylcyclohexyl)amino]butanoic acid (CID 103244876) is 3-methyl-2-[(1-methylcyclohexyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(1-methylcyclohexyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[(1-methylcyclohexyl)amino]butanoic acid is CC(C)C(NC1(C)CCCCC1)C(=O)O.
What is the InChIKey of 3-methyl-2-[(1-methylcyclohexyl)amino]butanoic acid?
The InChIKey is GQCSJBOSAIHBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-9(2)10(11(14)15)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 3-methyl-2-[(1-methylcyclohexyl)amino]butanoic acid?
3-methyl-2-[(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 3-methyl-2-[(1-methylcyclohexyl)amino]butanoic acid is sourced from PubChem (CID 103244876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).