3-methyl-1-N,1-N-bis(prop-2-en-1-yl)benzene-1,4-diamine

• ChemBase ID: 47872
• Molecular Formular: C13H18N2
• Molecular Mass: 202.29542
• Monoisotopic Mass: 202.14699859
• SMILES: c1(cc(c(cc1)N)C)N(CC=C)CC=C
• Canonical SMILES: C=CCN(c1ccc(c(c1)C)N)CC=C
• InChI: InChI=1S/C13H18N2/c1-4-8-15(9-5-2)12-6-7-13(14)11(3)10-12/h4-7,10H,1-2,8-9,14H2,3H3
• InChIKey: FUACMDSATPQBDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-N,1-N-bis(prop-2-en-1-yl)benzene-1,4-diamine
• IUPAC Traditional name: 3-methyl-1-N,1-N-bis(prop-2-en-1-yl)benzene-1,4-diamine
• Synonyms: N-4,N-4-Diallyl-2-methyl-1,4-benzenediamine

Database IDs

• MDL Number: MFCD13561478
• PubChem SID: 162052635
• PubChem CID: 56831527

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7138495
• LogD (pH = 7.4): 3.2159264
• Log P: 3.2282848
• Molar Refractivity: 68.5536 cm^3
• Polarizability: 24.988985 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false