(2-aminoethyl)[(3-methoxyphenyl)methyl]amine

• ChemBase ID: 57384
• Molecular Formular: C10H16N2O
• Molecular Mass: 180.24684
• Monoisotopic Mass: 180.12626314
• SMILES: c1(cccc(c1)CNCCN)OC
• Canonical SMILES: NCCNCc1cccc(c1)OC
• InChI: InChI=1S/C10H16N2O/c1-13-10-4-2-3-9(7-10)8-12-6-5-11/h2-4,7,12H,5-6,8,11H2,1H3
• InChIKey: UIENRTVFLWKWJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-aminoethyl)[(3-methoxyphenyl)methyl]amine
• IUPAC Traditional name: (2-aminoethyl)[(3-methoxyphenyl)methyl]amine
• Synonyms: N-(3-Methoxybenzyl)ethane-1,2-diamine

Database IDs

• CAS Number: 1048675-29-1
• MDL Number: MFCD04352781
• PubChem SID: 162062147
• PubChem CID: 44122732

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.8543198
• LogD (pH = 7.4): -1.6696783
• Log P: 0.5769396
• Molar Refractivity: 53.719 cm^3
• Polarizability: 21.434326 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false