2-(azepan-1-yl)-2-(furan-2-yl)ethan-1-amine

• ChemBase ID: 19103
• Molecular Formular: C12H20N2O
• Molecular Mass: 208.3
• Monoisotopic Mass: 208.15756327
• SMILES: N1(C(c2occc2)CN)CCCCCC1
• Canonical SMILES: NCC(c1ccco1)N1CCCCCC1
• InChI: InChI=1S/C12H20N2O/c13-10-11(12-6-5-9-15-12)14-7-3-1-2-4-8-14/h5-6,9,11H,1-4,7-8,10,13H2
• InChIKey: LKCYAUMUKKLMBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-2-(furan-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(azepan-1-yl)-2-(furan-2-yl)ethanamine
• Synonyms: 2-(azepan-1-yl)-2-(furan-2-yl)ethanamine; 2-Azepan-1-yl-2-furan-2-yl-ethylamine

Database IDs

• MDL Number: MFCD08361863
• PubChem SID: 160982410
• PubChem CID: 16394874

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.667778
• LogD (pH = 7.4): -0.36631477
• Log P: 1.5326073
• Molar Refractivity: 61.3546 cm^3
• Polarizability: 24.248287 Å^3
• Polar Surface Area: 42.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false