N-[(1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]cyclopentanamine

• ChemBase ID: 35658
• Molecular Formular: C18H28N2
• Molecular Mass: 272.42832
• Monoisotopic Mass: 272.22524891
• SMILES: c12N(CCCc1cc(cc2)CNC1CCCC1)CCC
• Canonical SMILES: CCCN1CCCc2c1ccc(c2)CNC1CCCC1
• InChI: InChI=1S/C18H28N2/c1-2-11-20-12-5-6-16-13-15(9-10-18(16)20)14-19-17-7-3-4-8-17/h9-10,13,17,19H,2-8,11-12,14H2,1H3
• InChIKey: HNLGHKXVALEYGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]cyclopentanamine
• IUPAC Traditional name: N-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]cyclopentanamine
• Synonyms: N-[(1-Propyl-1,2,3,4-tetrahydroquinolin-6-yl)-methyl]cyclopentanamine

Database IDs

• MDL Number: MFCD12027326
• PubChem SID: 160998965
• PubChem CID: 25219742

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9880258
• LogD (pH = 7.4): 1.7104856
• Log P: 4.358128
• Molar Refractivity: 87.331 cm^3
• Polarizability: 33.60419 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false