N-(2-aminoethyl)-2,6-dimethylquinolin-4-amine

• ChemBase ID: 16498
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: c12c(nc(cc1NCCN)C)ccc(c2)C
• Canonical SMILES: Cc1cc(NCCN)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C13H17N3/c1-9-3-4-12-11(7-9)13(15-6-5-14)8-10(2)16-12/h3-4,7-8H,5-6,14H2,1-2H3,(H,15,16)
• InChIKey: KUXHUYLLOZWHQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-2,6-dimethylquinolin-4-amine
• IUPAC Traditional name: N-(2-aminoethyl)-2,6-dimethylquinolin-4-amine
• Synonyms: N*1*-(2,6-Dimethyl-quinolin-4-yl)-ethane-1,2-diamine

Database IDs

• MDL Number: MFCD07186307
• PubChem SID: 160979805
• PubChem CID: 3132199

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3413482
• LogD (pH = 7.4): -1.9809669
• Log P: 1.4514863
• Molar Refractivity: 67.7556 cm^3
• Polarizability: 26.88995 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false