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

C13H25NO2 — CID 79407617

IUPAC2-methyl-3-[methyl-(3-methylcyclohexyl)amino]butanoic acid
SMILESCC1CCCC(N(C)C(C)C(C)C(=O)O)C1
InChIInChI=1S/C13H25NO2/c1-9-6-5-7-12(8-9)14(4)11(3)10(2)13(15)16/h9-12H,5-8H2,1-4H3,(H,15,16)
InChIKeyBWJPZALAVWSAEJ-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.61
Rot. Bonds4

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

2-methyl-3-[methyl-(3-methylcyclohexyl)amino]butanoic acid (PubChem CID 79407617) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-methyl-3-[methyl-(3-methylcyclohexyl)amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-(3-methylcyclohexyl)amino]butanoic acid
PubChem CID79407617
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name2-methyl-3-[methyl-(3-methylcyclohexyl)amino]butanoic acid
SMILESCC1CCCC(N(C)C(C)C(C)C(=O)O)C1
InChIInChI=1S/C13H25NO2/c1-9-6-5-7-12(8-9)14(4)11(3)10(2)13(15)16/h9-12H,5-8H2,1-4H3,(H,15,16)
InChIKeyBWJPZALAVWSAEJ-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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Related Compounds

2-methyl-3-[methyl-(4-methylcyclohexyl)amino]butanoic acid
CID 79408133
2-[methyl-(3-methylcyclohexyl)amino]pentanoic acid
CID 83040975
2-methyl-3-[methyl-(1-methylpiperidin-4-yl)amino]butanoic acid
CID 79406516
2-[methyl-(3-methylcyclohexyl)amino]-2-phenylacetic acid
CID 61446146
(2S)-2-[(1S,3R)-3-methylcyclohexyl]propanoic acid
CID 178159874
N-methyl-N-[(3S)-3-methylcyclohexyl]acetamide
CID 169132453
2-amino-2-methyl-4-[methyl-(3-methylcyclohexyl)amino]pentanamide
CID 64709478
1-N-tert-butyl-3-N,2-dimethyl-3-N-(3-methylcyclohexyl)butane-1,3-diamine
CID 79408724
2-amino-N,3-dimethyl-N-(3-methylcyclohexyl)butanamide
CID 59011420
2-methyl-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid
CID 80541792
(2S)-2-hydroxy-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid
CID 114007276
2-[methyl-(3-methylcyclohexyl)amino]butanehydrazide
CID 63584513

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-(3-methylcyclohexyl)amino]butanoic acid?
The IUPAC name of 2-methyl-3-[methyl-(3-methylcyclohexyl)amino]butanoic acid (CID 79407617) is 2-methyl-3-[methyl-(3-methylcyclohexyl)amino]butanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-(3-methylcyclohexyl)amino]butanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-(3-methylcyclohexyl)amino]butanoic acid is CC1CCCC(N(C)C(C)C(C)C(=O)O)C1.
What is the InChIKey of 2-methyl-3-[methyl-(3-methylcyclohexyl)amino]butanoic acid?
The InChIKey is BWJPZALAVWSAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-9-6-5-7-12(8-9)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-(3-methylcyclohexyl)amino]butanoic acid?
2-methyl-3-[methyl-(3-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-(3-methylcyclohexyl)amino]butanoic acid is sourced from PubChem (CID 79407617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).