3-(2-tert-butylpyrimidin-4-yl)propan-1-amine

• ChemBase ID: 248290
• Molecular Formular: C11H19N3
• Molecular Mass: 193.28866
• Monoisotopic Mass: 193.15789762
• SMILES: c1(nc(ccn1)CCCN)C(C)(C)C
• Canonical SMILES: NCCCc1ccnc(n1)C(C)(C)C
• InChI: InChI=1S/C11H19N3/c1-11(2,3)10-13-8-6-9(14-10)5-4-7-12/h6,8H,4-5,7,12H2,1-3H3
• InChIKey: JSSJSHHHEDRHBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-tert-butylpyrimidin-4-yl)propan-1-amine
• IUPAC Traditional name: 3-(2-tert-butylpyrimidin-4-yl)propan-1-amine
• Synonyms: 3-(2-tert-butylpyrimidin-4-yl)propan-1-amine

Database IDs

• MDL Number: MFCD16093655
• PubChem SID: 164304200
• PubChem CID: 61726669

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1070979
• LogD (pH = 7.4): -0.4546607
• Log P: 2.086583
• Molar Refractivity: 58.4547 cm^3
• Polarizability: 22.806803 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.184

Product Information

• Purity: 95%