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

• ChemBase ID: 30028
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: N1(c2c(CCC1)cccc2)CCCN
• Canonical SMILES: NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C12H18N2/c13-8-4-10-14-9-3-6-11-5-1-2-7-12(11)14/h1-2,5,7H,3-4,6,8-10,13H2
• InChIKey: BHHICRFDCVVASL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-amine
• IUPAC Traditional name: 3-(3,4-dihydro-2H-quinolin-1-yl)propan-1-amine
• Synonyms: 3-(3,4-Dihydro-2H-quinolin-1-yl)-propylamine; 3-(3,4-dihydroquinolin-1(2H)-yl)propan-1-amine

Database IDs

• CAS Number: 2637-31-2
• MDL Number: MFCD00778682
• PubChem SID: 160993335
• PubChem CID: 5156873

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2664968
• LogD (pH = 7.4): -0.4971908
• Log P: 1.8287228
• Molar Refractivity: 61.2124 cm^3
• Polarizability: 23.27038 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false