5-[(dimethylamino)methyl]-2-methoxyaniline

• ChemBase ID: 256502
• Molecular Formular: C10H16N2O
• Molecular Mass: 180.24684
• Monoisotopic Mass: 180.12626314
• SMILES: c1(c(ccc(c1)CN(C)C)OC)N
• Canonical SMILES: COc1ccc(cc1N)CN(C)C
• InChI: InChI=1S/C10H16N2O/c1-12(2)7-8-4-5-10(13-3)9(11)6-8/h4-6H,7,11H2,1-3H3
• InChIKey: SSLQLVCHGHMQJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(dimethylamino)methyl]-2-methoxyaniline
• IUPAC Traditional name: 5-[(dimethylamino)methyl]-2-methoxyaniline
• Synonyms: N-(3-amino-4-methoxybenzyl)-N,N-dimethylamine

Database IDs

• MDL Number: MFCD10686908
• PubChem SID: 164312412
• PubChem CID: 20336855

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2431438
• LogD (pH = 7.4): -0.6121793
• Log P: 0.9280454
• Molar Refractivity: 55.7643 cm^3
• Polarizability: 21.03975 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.018

Product Information

• Purity: 95%