1-(3-hydroxypropylamino)-3,3,5-trimethylcyclohexane-1-carboxylic acid

C13H25NO3 — CID 114994024

IUPAC1-(3-hydroxypropylamino)-3,3,5-trimethylcyclohexane-1-carboxylic acid
SMILESCC1CC(C)(C)CC(NCCCO)(C(=O)O)C1
InChIInChI=1S/C13H25NO3/c1-10-7-12(2,3)9-13(8-10,11(16)17)14-5-4-6-15/h10,14-15H,4-9H2,1-3H3,(H,16,17)
InChIKeyNDMZKRWFWAZLDZ-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.63
Rot. Bonds5

About 1-(3-hydroxypropylamino)-3,3,5-trimethylcyclohexane-1-carboxylic acid

1-(3-hydroxypropylamino)-3,3,5-trimethylcyclohexane-1-carboxylic acid (PubChem CID 114994024) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 1-(3-hydroxypropylamino)-3,3,5-trimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-hydroxypropylamino)-3,3,5-trimethylcyclohexane-1-carboxylic acid
PubChem CID114994024
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name1-(3-hydroxypropylamino)-3,3,5-trimethylcyclohexane-1-carboxylic acid
SMILESCC1CC(C)(C)CC(NCCCO)(C(=O)O)C1
InChIInChI=1S/C13H25NO3/c1-10-7-12(2,3)9-13(8-10,11(16)17)14-5-4-6-15/h10,14-15H,4-9H2,1-3H3,(H,16,17)
InChIKeyNDMZKRWFWAZLDZ-UHFFFAOYSA-N
XLogP1.63
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 ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(3-hydroxypropylamino)-3,3,5-trimethylcyclohexane-1-carboxylic 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

1-(2-methoxyethylamino)-3,3,5-trimethylcyclohexane-1-carboxylic acid
CID 61340491
3-[[(1S,5R)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]propan-1-ol
CID 97022779
1-(3-hydroxypropylamino)-4-methylcyclohexane-1-carboxylic acid
CID 114989050
1-(cyclohexylamino)-3,3,5-trimethylcyclohexane-1-carboxylic acid
CID 60998427
methyl 3,3,5-trimethyl-1-(methylamino)cyclohexane-1-carboxylate
CID 60787418
methyl 1-(ethylamino)-3,3,5-trimethylcyclohexane-1-carboxylate
CID 60787698
3,5-dimethyl-1-(propylamino)cyclohexane-1-carboxylic acid
CID 64752076
1-(2-hydroxyethoxy)-3,3,5-trimethylcyclohexane-1-carboxylic acid
CID 83224896
[1-(3-methoxypropylamino)-3,3,5-trimethylcyclohexyl]methanol
CID 111757450
3-[[1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]-N-methylpropanamide
CID 111757470
1-(3-bromoanilino)-3,3,5-trimethylcyclohexane-1-carboxylic acid
CID 60992999
[1-(ethylamino)-3,3,5-trimethylcyclohexyl]methanol
CID 61050703

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropylamino)-3,3,5-trimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3-hydroxypropylamino)-3,3,5-trimethylcyclohexane-1-carboxylic acid (CID 114994024) is 1-(3-hydroxypropylamino)-3,3,5-trimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3-hydroxypropylamino)-3,3,5-trimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3-hydroxypropylamino)-3,3,5-trimethylcyclohexane-1-carboxylic acid is CC1CC(C)(C)CC(NCCCO)(C(=O)O)C1.
What is the InChIKey of 1-(3-hydroxypropylamino)-3,3,5-trimethylcyclohexane-1-carboxylic acid?
The InChIKey is NDMZKRWFWAZLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-10-7-12(2,3)9-13(8-10,11(16)17)14-5-4-6-15/h10,14-15H,4-9H2,1-3H3,(H,16,17).
What are the key properties of 1-(3-hydroxypropylamino)-3,3,5-trimethylcyclohexane-1-carboxylic acid?
1-(3-hydroxypropylamino)-3,3,5-trimethylcyclohexane-1-carboxylic acid has a molecular weight of 243.35 g/mol, XLogP of 1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropylamino)-3,3,5-trimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 114994024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).