(1S)-2-methyl-6-methylidenecyclohexa-2,4-dien-1-amine

• ChemBase ID: 3483
• Molecular Formular: C8H11N
• Molecular Mass: 121.17964
• Monoisotopic Mass: 121.08914936
• SMILES: CC1=CC=CC(=C)[C@H]1N
• Canonical SMILES: N[C@H]1C(=CC=CC1=C)C
• InChI: InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5,8H,1,9H2,2H3/t8-/m1/s1
• InChIKey: RFDXLWZZNPOBLL-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-2-methyl-6-methylidenecyclohexa-2,4-dien-1-amine
• IUPAC Traditional name: @2-chloro-6-methyl-aniline
• Synonyms: 2-Chloro-6-Methyl-Aniline

Database IDs

• PubChem SID: 46505915; 160966922
• PubChem CID: 17753774

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.024645
• LogD (pH = 7.4): -0.95959836
• Log P: 0.94451785
• Molar Refractivity: 41.4663 cm^3
• Polarizability: 15.602547 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.37
• LOG S: -1.05
• Solubility (Water): 1.07e+01 g/l

DETAILS

DrugBank - DB03842

Drug information: experimental