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852180-47-3 molecular structure
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tert-butyl 4-[4-(aminomethyl)phenyl]piperazine-1-carboxylate

ChemBase ID: 41189
Molecular Formular: C16H25N3O2
Molecular Mass: 291.3886
Monoisotopic Mass: 291.19467706
SMILES and InChIs

SMILES:
C(=O)(N1CCN(c2ccc(cc2)CN)CC1)OC(C)(C)C
Canonical SMILES:
NCc1ccc(cc1)N1CCN(CC1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)19-10-8-18(9-11-19)14-6-4-13(12-17)5-7-14/h4-7H,8-12,17H2,1-3H3
InChIKey:
TTXMFUXVXBAVIP-UHFFFAOYSA-N

Cite this record

CBID:41189 http://www.chembase.cn/molecule-41189.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-[4-(aminomethyl)phenyl]piperazine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-[4-(aminomethyl)phenyl]piperazine-1-carboxylate
Synonyms
tert-Butyl 4-[4-(aminomethyl)phenyl]tetrahydro-1(2H)-pyrazinecarboxylate
tert-Butyl 4-[4-(aminomethyl)phenyl]piperazine-1-carboxylate
4-[4-(tert-Butoxycarbonyl)piperazin-1-yl]benzylamine
4-[(Aminomethyl)phenyl]piperazine, N1-BOC protected 90%
CAS Number
852180-47-3
MDL Number
MFCD03791213
PubChem SID
162045952
PubChem CID
2763841

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.0462137  LogD (pH = 7.4) -0.2088971 
Log P 1.9543228  Molar Refractivity 84.7105 cm3
Polarizability 32.57668 Å3 Polar Surface Area 58.8 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
83-87°C expand Show data source
95 - 96 °C expand Show data source
95-96°C expand Show data source
Storage Warning
Corrosive/Toxic expand Show data source
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
90% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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