2-(decahydroisoquinolin-2-yl)ethan-1-amine

• ChemBase ID: 34124
• Molecular Formular: C11H22N2
• Molecular Mass: 182.30578
• Monoisotopic Mass: 182.17829871
• SMILES: C12C(CN(CC2)CCN)CCCC1
• Canonical SMILES: NCCN1CCC2C(C1)CCCC2
• InChI: InChI=1S/C11H22N2/c12-6-8-13-7-5-10-3-1-2-4-11(10)9-13/h10-11H,1-9,12H2
• InChIKey: UNOSOYOFHHRTED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(decahydroisoquinolin-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(octahydro-1H-isoquinolin-2-yl)ethanamine
• Synonyms: 2-Octahydroisoquinolin-2(1H)-ylethanamine

Database IDs

• MDL Number: MFCD05022418
• PubChem SID: 160997431
• PubChem CID: 5121507

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.5021071
• LogD (pH = 7.4): -1.2073927
• Log P: 1.3209552
• Molar Refractivity: 56.4999 cm^3
• Polarizability: 22.610828 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false