Home > Compound List > Compound details
304897-49-2 molecular structure
click picture or here to close

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

ChemBase ID: 66487
Molecular Formular: C16H25N3O2
Molecular Mass: 291.3886
Monoisotopic Mass: 291.19467706
SMILES and InChIs

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

Cite this record

CBID:66487 http://www.chembase.cn/molecule-66487.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
304897-49-2
MDL Number
MFCD06797795
PubChem SID
162032225
PubChem CID
12045001

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.3674577  LogD (pH = 7.4) 1.7012619 
Log P 1.8329813  Molar Refractivity 85.0516 cm3
Polarizability 32.578503 Å3 Polar Surface Area 58.8 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
96% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle