1-(quinolin-6-yl)ethane-1,2-diamine

• ChemBase ID: 243676
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: c1(cc2c(nccc2)cc1)C(N)CN
• Canonical SMILES: NCC(c1ccc2c(c1)cccn2)N
• InChI: InChI=1S/C11H13N3/c12-7-10(13)8-3-4-11-9(6-8)2-1-5-14-11/h1-6,10H,7,12-13H2
• InChIKey: XEQWIGYDPOMOFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(quinolin-6-yl)ethane-1,2-diamine
• IUPAC Traditional name: 1-(quinolin-6-yl)ethane-1,2-diamine
• Synonyms: 1-(quinolin-6-yl)ethane-1,2-diamine

Database IDs

• MDL Number: MFCD11503693
• PubChem SID: 164299586
• PubChem CID: 63968090

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.4867163
• LogD (pH = 7.4): -1.3308517
• Log P: 0.51945215
• Molar Refractivity: 56.0727 cm^3
• Polarizability: 23.778349 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.154

Product Information

• Purity: 95%