4-[(1-hydroxy-4-methylcyclohexyl)methylamino]butanoic acid

C12H23NO3 — CID 65115815

IUPAC4-[(1-hydroxy-4-methylcyclohexyl)methylamino]butanoic acid
SMILESCC1CCC(O)(CNCCCC(=O)O)CC1
InChIInChI=1S/C12H23NO3/c1-10-4-6-12(16,7-5-10)9-13-8-2-3-11(14)15/h10,13,16H,2-9H2,1H3,(H,14,15)
InChIKeyONBAADYAPZEGCM-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.38
Rot. Bonds6

About 4-[(1-hydroxy-4-methylcyclohexyl)methylamino]butanoic acid

4-[(1-hydroxy-4-methylcyclohexyl)methylamino]butanoic acid (PubChem CID 65115815) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 4-[(1-hydroxy-4-methylcyclohexyl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(1-hydroxy-4-methylcyclohexyl)methylamino]butanoic acid
PubChem CID65115815
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name4-[(1-hydroxy-4-methylcyclohexyl)methylamino]butanoic acid
SMILESCC1CCC(O)(CNCCCC(=O)O)CC1
InChIInChI=1S/C12H23NO3/c1-10-4-6-12(16,7-5-10)9-13-8-2-3-11(14)15/h10,13,16H,2-9H2,1H3,(H,14,15)
InChIKeyONBAADYAPZEGCM-UHFFFAOYSA-N
XLogP1.38
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(1-hydroxycyclohexyl)methylamino]butanoic acid
CID 65108900
5-[(1-hydroxy-3-methylcyclohexyl)methylamino]pentanoic acid
CID 103254347
4-methyl-1-(propylaminomethyl)cyclohexan-1-ol
CID 62775285
4-methyl-1-[(4-methylpentylamino)methyl]cyclohexan-1-ol
CID 79040662
4-methyl-1-[(3-methylbut-3-enylamino)methyl]cyclohexan-1-ol
CID 114472358
4-[[(4-amino-4-oxobutyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499157
1-[(2-methoxyethylamino)methyl]-4-methylcyclohexan-1-ol
CID 62773369
1-(ethylaminomethyl)-4-methylcyclohexan-1-ol
CID 21302977
6-[(4-hydroxyoxan-4-yl)methylamino]hexanoic acid
CID 81131310
1-[(2-chloroprop-2-enylamino)methyl]-4-methylcyclohexan-1-ol
CID 65120996
N-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-(propan-2-ylamino)butanamide
CID 65120168
N-cyclopropyl-4-[(1-hydroxycyclohexyl)methylamino]butanamide
CID 79394707

Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxy-4-methylcyclohexyl)methylamino]butanoic acid?
The IUPAC name of 4-[(1-hydroxy-4-methylcyclohexyl)methylamino]butanoic acid (CID 65115815) is 4-[(1-hydroxy-4-methylcyclohexyl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(1-hydroxy-4-methylcyclohexyl)methylamino]butanoic acid?
The canonical SMILES for 4-[(1-hydroxy-4-methylcyclohexyl)methylamino]butanoic acid is CC1CCC(O)(CNCCCC(=O)O)CC1.
What is the InChIKey of 4-[(1-hydroxy-4-methylcyclohexyl)methylamino]butanoic acid?
The InChIKey is ONBAADYAPZEGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-10-4-6-12(16,7-5-10)9-13-8-2-3-11(14)15/h10,13,16H,2-9H2,1H3,(H,14,15).
What are the key properties of 4-[(1-hydroxy-4-methylcyclohexyl)methylamino]butanoic acid?
4-[(1-hydroxy-4-methylcyclohexyl)methylamino]butanoic acid has a molecular weight of 229.32 g/mol, XLogP of 1.38, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxy-4-methylcyclohexyl)methylamino]butanoic acid is sourced from PubChem (CID 65115815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).