3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-amine

• ChemBase ID: 35608
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: N1(Cc2c(CC1)cccc2)CCCN
• Canonical SMILES: NCCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C12H18N2/c13-7-3-8-14-9-6-11-4-1-2-5-12(11)10-14/h1-2,4-5H,3,6-10,13H2
• InChIKey: OZWGXKVQFUBMTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-amine
• IUPAC Traditional name: 3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine
• Synonyms: 3-(3,4-Dihydroisoquinolin-2(1H)-yl)propan-1-amine

Database IDs

• CAS Number: 5596-87-2
• MDL Number: MFCD06446877
• PubChem SID: 160998915
• PubChem CID: 7138391

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.183295
• LogD (pH = 7.4): -2.000637
• Log P: 1.217507
• Molar Refractivity: 60.7255 cm^3
• Polarizability: 23.670322 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.773

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%