2-[(2,5-dimethylcyclohexyl)amino]-3-methylbutanoic acid

C13H25NO2 — CID 64762107

IUPAC2-[(2,5-dimethylcyclohexyl)amino]-3-methylbutanoic acid
SMILESCC1CCC(C)C(NC(C(=O)O)C(C)C)C1
InChIInChI=1S/C13H25NO2/c1-8(2)12(13(15)16)14-11-7-9(3)5-6-10(11)4/h8-12,14H,5-7H2,1-4H3,(H,15,16)
InChIKeyXEFCQZQZFPSYRT-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.51
Rot. Bonds4

About 2-[(2,5-dimethylcyclohexyl)amino]-3-methylbutanoic acid

2-[(2,5-dimethylcyclohexyl)amino]-3-methylbutanoic acid (PubChem CID 64762107) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-[(2,5-dimethylcyclohexyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2,5-dimethylcyclohexyl)amino]-3-methylbutanoic acid
PubChem CID64762107
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name2-[(2,5-dimethylcyclohexyl)amino]-3-methylbutanoic acid
SMILESCC1CCC(C)C(NC(C(=O)O)C(C)C)C1
InChIInChI=1S/C13H25NO2/c1-8(2)12(13(15)16)14-11-7-9(3)5-6-10(11)4/h8-12,14H,5-7H2,1-4H3,(H,15,16)
InChIKeyXEFCQZQZFPSYRT-UHFFFAOYSA-N
XLogP2.51
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyclopropyl-2-[(2,5-dimethylcyclohexyl)amino]acetic acid
CID 65060020
(2S)-2-[(2,5-dimethylcyclohexyl)amino]-3-methylbutan-1-ol
CID 79253771
3-methyl-2-[(2,4,4-trimethylcyclopentyl)amino]butanoic acid
CID 106662418
2,5-dimethyl-N-pentan-2-ylcyclohexan-1-amine
CID 64774304
(2S)-2-[(2-methylcyclopropyl)amino]propanoic acid
CID 146679870
tert-butyl N-[2-[(2,5-dimethylcyclohexyl)amino]propyl]carbamate
CID 107248380
(2S)-3-methyl-2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]butanoic acid
CID 942050
2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 4976371
4-[(2,5-dimethylcyclohexyl)amino]cyclohexane-1-carboxylic acid
CID 65055017
2,5-dimethyl-N-(3-methyl-2-propan-2-ylbutyl)cyclohexan-1-amine
CID 102904416
2,5-dimethyl-N-(1-phenylpropan-2-yl)cyclohexan-1-amine
CID 64760321
3-methyl-2-[(4-methylpiperidine-2-carbonyl)amino]butanoic acid
CID 115866989

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylcyclohexyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(2,5-dimethylcyclohexyl)amino]-3-methylbutanoic acid (CID 64762107) is 2-[(2,5-dimethylcyclohexyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2,5-dimethylcyclohexyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2,5-dimethylcyclohexyl)amino]-3-methylbutanoic acid is CC1CCC(C)C(NC(C(=O)O)C(C)C)C1.
What is the InChIKey of 2-[(2,5-dimethylcyclohexyl)amino]-3-methylbutanoic acid?
The InChIKey is XEFCQZQZFPSYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-8(2)12(13(15)16)14-11-7-9(3)5-6-10(11)4/h8-12,14H,5-7H2,1-4H3,(H,15,16).
What are the key properties of 2-[(2,5-dimethylcyclohexyl)amino]-3-methylbutanoic acid?
2-[(2,5-dimethylcyclohexyl)amino]-3-methylbutanoic acid has a molecular weight of 227.35 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylcyclohexyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 64762107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).