tert-butyl N-{[3-(aminomethyl)phenyl]methyl}carbamate

• ChemBase ID: 147214
• Molecular Formular: C13H20N2O2
• Molecular Mass: 236.3101
• Monoisotopic Mass: 236.15247789
• SMILES: CC(C)(C)OC(=O)NCc1cccc(c1)CN
• Canonical SMILES: NCc1cccc(c1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H20N2O2/c1-13(2,3)17-12(16)15-9-11-6-4-5-10(7-11)8-14/h4-7H,8-9,14H2,1-3H3,(H,15,16)
• InChIKey: GQAUPTTUSSLXPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{[3-(aminomethyl)phenyl]methyl}carbamate
• IUPAC Traditional name: tert-butyl N-{[3-(aminomethyl)phenyl]methyl}carbamate
• Synonyms: 1-(N-Boc-aminomethyl)-3-(aminomethyl)benzene; N-[[3-(Aminomethyl)phenyl]methyl]carbamic Acid 1,1-Dimethylethyl Ester; (3-Aminomethylbenzyl)carbamic Acid tert-Butyl Ester; N-tert-Butoxycarbonyl-1,3-bis(aminomethyl)benzene; tert-Butyl N-[3-(Aminomethyl)benzyl]carbamate; (3-Aminomethyl-benzyl)-carbamic acid tert-butyl ester; 1-(N-Boc-氨基甲基)-3-(氨基甲基)苯

Database IDs

• CAS Number: 108467-99-8
• MDL Number: MFCD01317800
• PubChem SID: 24878087; 162241405
• PubChem CID: 2756043

CALCULATED PROPERTIES

• Acid pKa: 14.804469
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2691336
• LogD (pH = 7.4): -0.3151682
• Log P: 1.7168801
• Molar Refractivity: 67.8778 cm^3
• Polarizability: 26.636944 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Oil
• Boiling Point: 250 °C(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.06 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.523(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: H2NCH2C6H4CH2NHCO2C(CH3)3

DETAILS

Sigma Aldrich - 535281

Packaging
1, 5 g in glass bottle