4-(4-hydroxy-4-methylpentyl)-N-methylcyclohex-3-en-1-amine oxide

C13H25NO2 — CID 175541621

IUPAC4-(4-hydroxy-4-methylpentyl)-N-methylcyclohex-3-en-1-amine oxide
SMILESC[NH+]([O-])C1CC=C(CCCC(C)(C)O)CC1
InChIInChI=1S/C13H25NO2/c1-13(2,15)10-4-5-11-6-8-12(9-7-11)14(3)16/h6,12,14-15H,4-5,7-10H2,1-3H3
InChIKeyIUXSKCGCBKMNEU-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.42
Rot. Bonds5

About 4-(4-hydroxy-4-methylpentyl)-N-methylcyclohex-3-en-1-amine oxide

4-(4-hydroxy-4-methylpentyl)-N-methylcyclohex-3-en-1-amine oxide (PubChem CID 175541621) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 4-(4-hydroxy-4-methylpentyl)-N-methylcyclohex-3-en-1-amine oxide.

Molecular Properties

Compound Name4-(4-hydroxy-4-methylpentyl)-N-methylcyclohex-3-en-1-amine oxide
PubChem CID175541621
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name4-(4-hydroxy-4-methylpentyl)-N-methylcyclohex-3-en-1-amine oxide
SMILESC[NH+]([O-])C1CC=C(CCCC(C)(C)O)CC1
InChIInChI=1S/C13H25NO2/c1-13(2,15)10-4-5-11-6-8-12(9-7-11)14(3)16/h6,12,14-15H,4-5,7-10H2,1-3H3
InChIKeyIUXSKCGCBKMNEU-UHFFFAOYSA-N
XLogP1.42
TPSA47.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(4-hydroxy-4-methylpentyl)-N-methylcyclohex-3-en-1-amine oxide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-4-methylpentyl)-N-methylcyclohex-3-en-1-amine oxide?
The IUPAC name of 4-(4-hydroxy-4-methylpentyl)-N-methylcyclohex-3-en-1-amine oxide (CID 175541621) is 4-(4-hydroxy-4-methylpentyl)-N-methylcyclohex-3-en-1-amine oxide.
What is the SMILES notation for 4-(4-hydroxy-4-methylpentyl)-N-methylcyclohex-3-en-1-amine oxide?
The canonical SMILES for 4-(4-hydroxy-4-methylpentyl)-N-methylcyclohex-3-en-1-amine oxide is C[NH+]([O-])C1CC=C(CCCC(C)(C)O)CC1.
What is the InChIKey of 4-(4-hydroxy-4-methylpentyl)-N-methylcyclohex-3-en-1-amine oxide?
The InChIKey is IUXSKCGCBKMNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-13(2,15)10-4-5-11-6-8-12(9-7-11)14(3)16/h6,12,14-15H,4-5,7-10H2,1-3H3.
What are the key properties of 4-(4-hydroxy-4-methylpentyl)-N-methylcyclohex-3-en-1-amine oxide?
4-(4-hydroxy-4-methylpentyl)-N-methylcyclohex-3-en-1-amine oxide has a molecular weight of 227.35 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-4-methylpentyl)-N-methylcyclohex-3-en-1-amine oxide is sourced from PubChem (CID 175541621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).