2-cyclopropanecarbonyl-1,2,3,4-tetrahydroisoquinolin-7-amine

• ChemBase ID: 118420
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: N1(C(=O)C2CC2)Cc2c(CC1)ccc(c2)N
• Canonical SMILES: O=C(C1CC1)N1CCc2c(C1)cc(cc2)N
• InChI: InChI=1S/C13H16N2O/c14-12-4-3-9-5-6-15(8-11(9)7-12)13(16)10-1-2-10/h3-4,7,10H,1-2,5-6,8,14H2
• InChIKey: FFMFUGOMIHCYPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropanecarbonyl-1,2,3,4-tetrahydroisoquinolin-7-amine
• IUPAC Traditional name: 2-cyclopropanecarbonyl-3,4-dihydro-1H-isoquinolin-7-amine
• Synonyms: 2-(cyclopropylcarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-amine

Database IDs

• MDL Number: MFCD10016671
• PubChem SID: 162090242
• PubChem CID: 28707209

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1124883
• LogD (pH = 7.4): 1.1320406
• Log P: 1.1322957
• Molar Refractivity: 64.2811 cm^3
• Polarizability: 24.102476 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.15

Product Information

• Purity: 95+%