(3-aminopropyl)(3-ethoxypropyl)(furan-2-ylmethyl)amine

• ChemBase ID: 35672
• Molecular Formular: C13H24N2O2
• Molecular Mass: 240.34186
• Monoisotopic Mass: 240.18377802
• SMILES: c1(occc1)CN(CCCOCC)CCCN
• Canonical SMILES: NCCCN(Cc1ccco1)CCCOCC
• InChI: InChI=1S/C13H24N2O2/c1-2-16-10-5-9-15(8-4-7-14)12-13-6-3-11-17-13/h3,6,11H,2,4-5,7-10,12,14H2,1H3
• InChIKey: LHYFPBCXOHOFLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-aminopropyl)(3-ethoxypropyl)(furan-2-ylmethyl)amine
• IUPAC Traditional name: (3-aminopropyl)(3-ethoxypropyl)(furan-2-ylmethyl)amine
• Synonyms: N-(3-Aminopropyl)-N-(3-ethoxypropyl)-N-(2-furylmethyl)amine

Database IDs

• MDL Number: MFCD12027337
• PubChem SID: 160998979
• PubChem CID: 25219751

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.797282
• LogD (pH = 7.4): -2.614001
• Log P: 0.6076573
• Molar Refractivity: 70.4643 cm^3
• Polarizability: 27.507063 Å^3
• Polar Surface Area: 51.63 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false