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

C13H25NO2 — CID 79870300

IUPAC3-[(2,2-dimethylcyclohexyl)amino]-2-methylbutanoic acid
SMILESCC(NC1CCCCC1(C)C)C(C)C(=O)O
InChIInChI=1S/C13H25NO2/c1-9(12(15)16)10(2)14-11-7-5-6-8-13(11,3)4/h9-11,14H,5-8H2,1-4H3,(H,15,16)
InChIKeyNTEYWXAPWWUQBD-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.65
Rot. Bonds4

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

3-[(2,2-dimethylcyclohexyl)amino]-2-methylbutanoic acid (PubChem CID 79870300) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-[(2,2-dimethylcyclohexyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[(2,2-dimethylcyclohexyl)amino]-2-methylbutanoic acid
PubChem CID79870300
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name3-[(2,2-dimethylcyclohexyl)amino]-2-methylbutanoic acid
SMILESCC(NC1CCCCC1(C)C)C(C)C(=O)O
InChIInChI=1S/C13H25NO2/c1-9(12(15)16)10(2)14-11-7-5-6-8-13(11,3)4/h9-11,14H,5-8H2,1-4H3,(H,15,16)
InChIKeyNTEYWXAPWWUQBD-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-ethylpentan-2-yl)-2,2-dimethylcyclohexan-1-amine
CID 79836282
2-[(2,2-dimethylcyclohexyl)amino]-N-prop-2-ynylpropanamide
CID 79870047
2-[(2,2-dimethylcyclohexyl)amino]propane-1,3-diol
CID 79836294
2-[(2,2-dimethylcyclohexyl)amino]-N-phenylpropanamide
CID 79870022
3-[(2,2-dimethylcyclohexyl)amino]butan-1-ol
CID 81338842
2-methyl-3-[(1-methylcyclohexyl)amino]butanoic acid
CID 103718946
2-[(2,2-dimethylcyclopentyl)amino]hexanoic acid
CID 103256663
2-[(2,2-dimethylcyclopentyl)amino]-N-pentan-3-ylpropanamide
CID 79861523
2-[(2,2-dimethylcyclohexyl)amino]-N'-hydroxypropanimidamide
CID 79879008
3-[(2,2-dimethylcyclohexyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 79862092
2-cyano-N-(2,2-dimethylcyclohexyl)propanamide
CID 79877982
2-[(2,2-dimethylcyclopentyl)amino]-N-methyl-N-propan-2-ylpropanamide
CID 102562972

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethylcyclohexyl)amino]-2-methylbutanoic acid?
The IUPAC name of 3-[(2,2-dimethylcyclohexyl)amino]-2-methylbutanoic acid (CID 79870300) is 3-[(2,2-dimethylcyclohexyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 3-[(2,2-dimethylcyclohexyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 3-[(2,2-dimethylcyclohexyl)amino]-2-methylbutanoic acid is CC(NC1CCCCC1(C)C)C(C)C(=O)O.
What is the InChIKey of 3-[(2,2-dimethylcyclohexyl)amino]-2-methylbutanoic acid?
The InChIKey is NTEYWXAPWWUQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-9(12(15)16)10(2)14-11-7-5-6-8-13(11,3)4/h9-11,14H,5-8H2,1-4H3,(H,15,16).
What are the key properties of 3-[(2,2-dimethylcyclohexyl)amino]-2-methylbutanoic acid?
3-[(2,2-dimethylcyclohexyl)amino]-2-methylbutanoic acid has a molecular weight of 227.35 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethylcyclohexyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 79870300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).