4-(aminomethyl)-N-hexadecylaniline

• ChemBase ID: 138966
• Molecular Formular: C23H42N2
• Molecular Mass: 346.59298
• Monoisotopic Mass: 346.33479935
• SMILES: CCCCCCCCCCCCCCCCNc1ccc(cc1)CN
• Canonical SMILES: CCCCCCCCCCCCCCCCNc1ccc(cc1)CN
• InChI: InChI=1S/C23H42N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-25-23-18-16-22(21-24)17-19-23/h16-19,25H,2-15,20-21,24H2,1H3
• InChIKey: MMENAVHICGTNAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-N-hexadecylaniline
• IUPAC Traditional name: 4-(aminomethyl)-N-hexadecylaniline
• Synonyms: 4-(Hexadecylamino)benzylamine; 4-(十六烷基氨基)苄胺

Database IDs

• CAS Number: 84670-96-2
• MDL Number: MFCD00192201
• PubChem SID: 162233217
• PubChem CID: 4122428

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.1918983
• LogD (pH = 7.4): 5.060859
• Log P: 7.2305155
• Molar Refractivity: 113.8108 cm^3
• Polarizability: 44.406715 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 100-108 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Linear Formula: CH3(CH2)15NHC6H4CH2NH2