1-(3,4-dihydroquinazolin-2-yl)ethan-1-amine

• ChemBase ID: 278781
• Molecular Formular: C10H13N3
• Molecular Mass: 175.23032
• Monoisotopic Mass: 175.11094743
• SMILES: N1=C(NCc2c1cccc2)C(N)C
• Canonical SMILES: CC(C1=Nc2c(CN1)cccc2)N
• InChI: InChI=1S/C10H13N3/c1-7(11)10-12-6-8-4-2-3-5-9(8)13-10/h2-5,7H,6,11H2,1H3,(H,12,13)
• InChIKey: GIMMXJVVWMBWRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydroquinazolin-2-yl)ethan-1-amine
• IUPAC Traditional name: 1-(3,4-dihydroquinazolin-2-yl)ethanamine
• Synonyms: 1-(3,4-dihydroquinazolin-2-yl)ethan-1-amine

Database IDs

• MDL Number: MFCD20233508
• PubChem SID: 164334691
• PubChem CID: 54594985

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5909786
• LogD (pH = 7.4): -1.0717084
• Log P: 0.762108
• Molar Refractivity: 54.5164 cm^3
• Polarizability: 20.337433 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.531

Product Information

• Purity: 95%