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

• ChemBase ID: 278783
• Molecular Formular: C12H17N3
• Molecular Mass: 203.28348
• Monoisotopic Mass: 203.14224756
• SMILES: N1=C(NCc2c1cccc2)C(N)C(C)C
• Canonical SMILES: CC(C(C1=Nc2c(CN1)cccc2)N)C
• InChI: InChI=1S/C12H17N3/c1-8(2)11(13)12-14-7-9-5-3-4-6-10(9)15-12/h3-6,8,11H,7,13H2,1-2H3,(H,14,15)
• InChIKey: ALJMOHRSGKTHFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20233510
• PubChem SID: 164334693
• PubChem CID: 54594987

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6458576
• LogD (pH = 7.4): -0.5655548
• Log P: 1.6496032
• Molar Refractivity: 63.512 cm^3
• Polarizability: 24.028286 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.459

Product Information

• Purity: 95%