2-{2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl}ethan-1-amine

• ChemBase ID: 24551
• Molecular Formular: C14H18N2
• Molecular Mass: 214.30612
• Monoisotopic Mass: 214.14699859
• SMILES: n12c(c(c3c1c(ccc3)CCC2)CCN)C
• Canonical SMILES: NCCc1c(C)n2c3c1cccc3CCC2
• InChI: InChI=1S/C14H18N2/c1-10-12(7-8-15)13-6-2-4-11-5-3-9-16(10)14(11)13/h2,4,6H,3,5,7-9,15H2,1H3
• InChIKey: VDHFYTROGAAQAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-methyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-3-yl}ethan-1-amine; 2-{2-methyl-1-azatricyclo[6.3.1.0^{4,12}]dodeca-2,4,6,8(12)-tetraen-3-yl}ethan-1-amine
• IUPAC Traditional name: 2-{2-methyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-3-yl}ethanamine; 2-{2-methyl-1-azatricyclo[6.3.1.0^{4,12}]dodeca-2,4,6,8(12)-tetraen-3-yl}ethanamine
• Synonyms: 2-(2-methyl-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)ethanamine; 2-(2-Methyl-5,6-dihydro-4H-pyrrolo[3,2,1-ij]-quinolin-1-yl)ethanamine

Database IDs

• MDL Number: MFCD00455781
• PubChem SID: 160987858
• PubChem CID: 603606

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6138426
• LogD (pH = 7.4): 0.117945455
• Log P: 2.394132
• Molar Refractivity: 68.3299 cm^3
• Polarizability: 27.154543 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Rare Derivatives of Natural Compounds