6-tert-butyl-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase ID: 239367
• Molecular Formular: C12H19N3
• Molecular Mass: 205.29936
• Monoisotopic Mass: 205.15789762
• SMILES: n1c(ncc2c1CCC(C2)C(C)(C)C)N
• Canonical SMILES: Nc1ncc2c(n1)CCC(C2)C(C)(C)C
• InChI: InChI=1S/C12H19N3/c1-12(2,3)9-4-5-10-8(6-9)7-14-11(13)15-10/h7,9H,4-6H2,1-3H3,(H2,13,14,15)
• InChIKey: NRRCYDPROOLRBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC Traditional name: 6-tert-butyl-5,6,7,8-tetrahydroquinazolin-2-amine
• Synonyms: 6-tert-butyl-5,6,7,8-tetrahydroquinazolin-2-amine

Database IDs

• MDL Number: MFCD18361683
• PubChem SID: 164295277
• PubChem CID: 12450590

CALCULATED PROPERTIES

• Acid pKa: 17.460314
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.527906
• LogD (pH = 7.4): 2.5442076
• Log P: 2.5444198
• Molar Refractivity: 62.6004 cm^3
• Polarizability: 23.524979 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.094

Product Information

• Purity: 95%