tert-butyl 4-[(2-amino-5-methylphenyl)amino]piperidine-1-carboxylate

• ChemBase ID: 53463
• Molecular Formular: C17H27N3O2
• Molecular Mass: 305.41518
• Monoisotopic Mass: 305.21032712
• SMILES: C(=O)(N1CCC(Nc2cc(ccc2N)C)CC1)OC(C)(C)C
• Canonical SMILES: Cc1ccc(c(c1)NC1CCN(CC1)C(=O)OC(C)(C)C)N
• InChI: InChI=1S/C17H27N3O2/c1-12-5-6-14(18)15(11-12)19-13-7-9-20(10-8-13)16(21)22-17(2,3)4/h5-6,11,13,19H,7-10,18H2,1-4H3
• InChIKey: XCYREHXTZGVYLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(2-amino-5-methylphenyl)amino]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(2-amino-5-methylphenyl)amino]piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-[(2-amino-5-methylphenyl)amino]-piperidine-1-carboxylate; tert-Butyl 4-[(2-amino-5-methylphenyl)amino]piperidine-1-carboxylate; 2-{[1-tert-Butoxycarbonyl)piperidin-4-yl]amino}-4-methylaniline; 4-[(2-Amino-5-methylphenyl)amino]piperidine, N1-BOC protected 95+%; tert-butyl 4-[(2-amino-5-methylphenyl)amino]piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD17167310
• PubChem SID: 162058226
• PubChem CID: 51000246

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9259971
• LogD (pH = 7.4): 2.055541
• Log P: 2.0574706
• Molar Refractivity: 91.1449 cm^3
• Polarizability: 33.960453 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 124 °C; 121-124°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%