2-methyl-3-[methyl-(4-methylcyclohexyl)amino]butanoic acid

C13H25NO2 — CID 79408133

IUPAC2-methyl-3-[methyl-(4-methylcyclohexyl)amino]butanoic acid
SMILESCC1CCC(N(C)C(C)C(C)C(=O)O)CC1
InChIInChI=1S/C13H25NO2/c1-9-5-7-12(8-6-9)14(4)11(3)10(2)13(15)16/h9-12H,5-8H2,1-4H3,(H,15,16)
InChIKeyUIWGWZJXMWQMCA-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.61
Rot. Bonds4

About 2-methyl-3-[methyl-(4-methylcyclohexyl)amino]butanoic acid

2-methyl-3-[methyl-(4-methylcyclohexyl)amino]butanoic acid (PubChem CID 79408133) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-methyl-3-[methyl-(4-methylcyclohexyl)amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-(4-methylcyclohexyl)amino]butanoic acid
PubChem CID79408133
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name2-methyl-3-[methyl-(4-methylcyclohexyl)amino]butanoic acid
SMILESCC1CCC(N(C)C(C)C(C)C(=O)O)CC1
InChIInChI=1S/C13H25NO2/c1-9-5-7-12(8-6-9)14(4)11(3)10(2)13(15)16/h9-12H,5-8H2,1-4H3,(H,15,16)
InChIKeyUIWGWZJXMWQMCA-UHFFFAOYSA-N
XLogP2.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-(4-methylcyclohexyl)amino]butanoic acid?
The IUPAC name of 2-methyl-3-[methyl-(4-methylcyclohexyl)amino]butanoic acid (CID 79408133) is 2-methyl-3-[methyl-(4-methylcyclohexyl)amino]butanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-(4-methylcyclohexyl)amino]butanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-(4-methylcyclohexyl)amino]butanoic acid is CC1CCC(N(C)C(C)C(C)C(=O)O)CC1.
What is the InChIKey of 2-methyl-3-[methyl-(4-methylcyclohexyl)amino]butanoic acid?
The InChIKey is UIWGWZJXMWQMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-9-5-7-12(8-6-9)14(4)11(3)10(2)13(15)16/h9-12H,5-8H2,1-4H3,(H,15,16).
What are the key properties of 2-methyl-3-[methyl-(4-methylcyclohexyl)amino]butanoic acid?
2-methyl-3-[methyl-(4-methylcyclohexyl)amino]butanoic acid has a molecular weight of 227.35 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-(4-methylcyclohexyl)amino]butanoic acid is sourced from PubChem (CID 79408133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).