3-(4-methoxybutyl)-5,5-dimethylcyclohex-2-en-1-amine

C13H25NO — CID 104650087

IUPAC3-(4-methoxybutyl)-5,5-dimethylcyclohex-2-en-1-amine
SMILESCOCCCCC1=CC(N)CC(C)(C)C1
InChIInChI=1S/C13H25NO/c1-13(2)9-11(8-12(14)10-13)6-4-5-7-15-3/h8,12H,4-7,9-10,14H2,1-3H3
InChIKeyQIFRCIVFOGMRJQ-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.88
Rot. Bonds5

About 3-(4-methoxybutyl)-5,5-dimethylcyclohex-2-en-1-amine

3-(4-methoxybutyl)-5,5-dimethylcyclohex-2-en-1-amine (PubChem CID 104650087) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 3-(4-methoxybutyl)-5,5-dimethylcyclohex-2-en-1-amine.

Molecular Properties

Compound Name3-(4-methoxybutyl)-5,5-dimethylcyclohex-2-en-1-amine
PubChem CID104650087
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name3-(4-methoxybutyl)-5,5-dimethylcyclohex-2-en-1-amine
SMILESCOCCCCC1=CC(N)CC(C)(C)C1
InChIInChI=1S/C13H25NO/c1-13(2)9-11(8-12(14)10-13)6-4-5-7-15-3/h8,12H,4-7,9-10,14H2,1-3H3
InChIKeyQIFRCIVFOGMRJQ-UHFFFAOYSA-N
XLogP2.88
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,5-Dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-amine
CID 65177475
4-(Cyclohexen-1-yl)-4-fluoro-5-methoxypentan-1-amine
CID 106655075
(1S)-1-[5-tert-butyl-3-(methoxymethyl)cyclohex-2-en-1-yl]ethanamine
CID 68341149
(2R,3R)-2-amino-3-(4-tert-butylcyclohexen-1-yl)butan-1-ol
CID 71002952
2-Amino-3-(4-tert-butylcyclohexen-1-yl)butan-1-ol
CID 77978667
4-(3-Methoxypropyl)cyclohex-3-en-1-amine
CID 89131571
3-(3,5-Diethyl-1-methylcyclohex-2-en-1-yl)-1-ethoxypropan-1-amine
CID 123165644
Sodium 4-[2-(4-aminocyclohexen-1-yl)propan-2-yl]cyclohex-3-en-1-olate
CID 144346955
2-Amino-3-(4-tert-butylcyclohexen-1-yl)propan-1-ol
CID 144469298
4-(3-Aminocyclohexen-1-yl)-3-methylbutan-1-ol
CID 147331080
4-(5-Methoxy-1,5-dimethylcyclohex-2-en-1-yl)butan-1-amine
CID 151719316
3-(15-Methoxypentadecyl)-2,4,4-trimethylcyclohex-2-en-1-amine
CID 162724301

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxybutyl)-5,5-dimethylcyclohex-2-en-1-amine?
The IUPAC name of 3-(4-methoxybutyl)-5,5-dimethylcyclohex-2-en-1-amine (CID 104650087) is 3-(4-methoxybutyl)-5,5-dimethylcyclohex-2-en-1-amine.
What is the SMILES notation for 3-(4-methoxybutyl)-5,5-dimethylcyclohex-2-en-1-amine?
The canonical SMILES for 3-(4-methoxybutyl)-5,5-dimethylcyclohex-2-en-1-amine is COCCCCC1=CC(N)CC(C)(C)C1.
What is the InChIKey of 3-(4-methoxybutyl)-5,5-dimethylcyclohex-2-en-1-amine?
The InChIKey is QIFRCIVFOGMRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-13(2)9-11(8-12(14)10-13)6-4-5-7-15-3/h8,12H,4-7,9-10,14H2,1-3H3.
What are the key properties of 3-(4-methoxybutyl)-5,5-dimethylcyclohex-2-en-1-amine?
3-(4-methoxybutyl)-5,5-dimethylcyclohex-2-en-1-amine has a molecular weight of 211.35 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxybutyl)-5,5-dimethylcyclohex-2-en-1-amine is sourced from PubChem (CID 104650087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).