(1R)-N,N,4-trimethylcyclohex-3-en-1-amine

• ChemBase ID: 1572
• Molecular Formular: C9H17N
• Molecular Mass: 139.23798
• Monoisotopic Mass: 139.13609955
• SMILES: CN(C)[C@@H]1CCC(=CC1)C
• Canonical SMILES: CC1=CC[C@@H](CC1)N(C)C
• InChI: InChI=1S/C9H17N/c1-8-4-6-9(7-5-8)10(2)3/h4,9H,5-7H2,1-3H3/t9-/m0/s1
• InChIKey: LDFVYCXKPXXSNO-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-N,N,4-trimethylcyclohex-3-en-1-amine
• IUPAC Traditional name: @(4r)-7aza-7,8-dihydrolimonene
• Synonyms: (4r)-7aza-7,8-Dihydrolimonene

Database IDs

• PubChem SID: 160965029; 46506180
• PubChem CID: 447259

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.6015552
• LogD (pH = 7.4): -0.8197579
• Log P: 1.8708797
• Molar Refractivity: 46.4009 cm^3
• Polarizability: 17.907896 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.09
• LOG S: -0.27
• Solubility (Water): 7.44e+01 g/l

DETAILS

DrugBank - DB01802

Drug information: experimental