(1,4-dimethyl-1,2,3,4-tetrahydroquinoxalin-6-yl)methanamine

• ChemBase ID: 6288
• Molecular Formular: C11H17N3
• Molecular Mass: 191.27278
• Monoisotopic Mass: 191.14224756
• SMILES: c1(cc2c(cc1)N(C)CCN2C)CN
• Canonical SMILES: NCc1ccc2c(c1)N(C)CCN2C
• InChI: InChI=1S/C11H17N3/c1-13-5-6-14(2)11-7-9(8-12)3-4-10(11)13/h3-4,7H,5-6,8,12H2,1-2H3
• InChIKey: TWGYATHIWDUKGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,4-dimethyl-1,2,3,4-tetrahydroquinoxalin-6-yl)methanamine
• IUPAC Traditional name: (1,4-dimethyl-2,3-dihydroquinoxalin-6-yl)methanamine
• Synonyms: 1-(1,4-dimethyl-1,2,3,4-tetrahydroquinoxalin-6-yl)methanamine; (1,4-dimethyl-1,2,3,4-tetrahydroquinoxalin-6-yl)methylamine; (1,4-Dimethyl-1,2,3,4-tetrahydroquinoxalin-6-yl)methylamine; 6-(Aminomethyl)-1,4-dimethyl-1,2,3,4-tetrahydroquinoxaline 90%

Database IDs

• CAS Number: 850375-15-4
• MDL Number: MFCD06797483
• PubChem SID: 160969691
• PubChem CID: 7127816

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8641896
• LogD (pH = 7.4): -1.10146
• Log P: 1.143577
• Molar Refractivity: 61.4196 cm^3
• Polarizability: 22.62066 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.52
• LOG S: -1.15
• Solubility (Water): 1.37e+01 g/l

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 90%

DETAILS

DrugBank - DB08685

Drug information: experimental