2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanoic acid

C13H25NO3 — CID 65121052

IUPAC2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanoic acid
SMILESCCC(NCC1(O)CCC(C)(C)CC1)C(=O)O
InChIInChI=1S/C13H25NO3/c1-4-10(11(15)16)14-9-13(17)7-5-12(2,3)6-8-13/h10,14,17H,4-9H2,1-3H3,(H,15,16)
InChIKeyZRXABAYRBMZIJM-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.77
Rot. Bonds5

About 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanoic acid

2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanoic acid (PubChem CID 65121052) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanoic acid.

Molecular Properties

Compound Name2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanoic acid
PubChem CID65121052
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanoic acid
SMILESCCC(NCC1(O)CCC(C)(C)CC1)C(=O)O
InChIInChI=1S/C13H25NO3/c1-4-10(11(15)16)14-9-13(17)7-5-12(2,3)6-8-13/h10,14,17H,4-9H2,1-3H3,(H,15,16)
InChIKeyZRXABAYRBMZIJM-UHFFFAOYSA-N
XLogP1.77
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1-hydroxycyclohexyl)methylamino]hexanoic acid
CID 103253670
2-[(1-hydroxycyclobutyl)methylamino]-3-methoxypropanoic acid
CID 103268359
methyl 3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methylbutanoate
CID 79396736
methyl 2-[(4-hydroxyoxan-4-yl)methylamino]butanoate
CID 115353524
5-[1-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethyl]furan-2-carboxylic acid
CID 103253710
3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-3-oxopropanoic acid
CID 65123311
3-(ethylamino)-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]butanamide
CID 65120418
2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-N-(methylcarbamoyl)propanamide
CID 65120855
2-[(4-hydroxyoxan-4-yl)methylamino]-3-methoxypropanoic acid
CID 103257016
2-[(1-hydroxycyclopentyl)methylamino]propanoic acid
CID 65108936
3-hydroxy-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanoic acid
CID 103253725
1-[(3-methoxybutan-2-ylamino)methyl]-4,4-dimethylcyclohexan-1-ol
CID 113481682

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanoic acid?
The IUPAC name of 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanoic acid (CID 65121052) is 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanoic acid.
What is the SMILES notation for 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanoic acid?
The canonical SMILES for 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanoic acid is CCC(NCC1(O)CCC(C)(C)CC1)C(=O)O.
What is the InChIKey of 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanoic acid?
The InChIKey is ZRXABAYRBMZIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-4-10(11(15)16)14-9-13(17)7-5-12(2,3)6-8-13/h10,14,17H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanoic acid?
2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanoic acid has a molecular weight of 243.35 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanoic acid is sourced from PubChem (CID 65121052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).