tert-butyl 4-[(4-aminophenyl)methyl]piperazine-1-carboxylate

• ChemBase ID: 66487
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: N1(CCN(CC1)Cc1ccc(cc1)N)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccc(cc1)N)OC(C)(C)C
• InChI: InChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)19-10-8-18(9-11-19)12-13-4-6-14(17)7-5-13/h4-7H,8-12,17H2,1-3H3
• InChIKey: ZTYRRWNDQSVOCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(4-aminophenyl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(4-aminophenyl)methyl]piperazine-1-carboxylate
• Synonyms: 4-(4-Aminobenzyl)piperazine-1-carboxylic acid tert-butyl ester; 4-(1-Boc-piperazin-4-yl-methyl)-aniline; tert-Butyl 4-(4-aminobenzyl)piperazine-1-carboxylate

Database IDs

• CAS Number: 304897-49-2
• MDL Number: MFCD06797795
• PubChem SID: 162032225
• PubChem CID: 12045001

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3674577
• LogD (pH = 7.4): 1.7012619
• Log P: 1.8329813
• Molar Refractivity: 85.0516 cm^3
• Polarizability: 32.578503 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 96%; 98%