Home > Compound List > Compound details
241499-44-5 molecular structure
click picture or here to close

tert-butyl 4-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carboxylate

ChemBase ID: 41954
Molecular Formular: C19H30N2O2
Molecular Mass: 318.4537
Monoisotopic Mass: 318.23072821
SMILES and InChIs

SMILES:
C(=O)(N1CCC(Nc2ccc(cc2)C(C)C)CC1)OC(C)(C)C
Canonical SMILES:
O=C(N1CCC(CC1)Nc1ccc(cc1)C(C)C)OC(C)(C)C
InChI:
InChI=1S/C19H30N2O2/c1-14(2)15-6-8-16(9-7-15)20-17-10-12-21(13-11-17)18(22)23-19(3,4)5/h6-9,14,17,20H,10-13H2,1-5H3
InChIKey:
ZQGATDGLYABDTH-UHFFFAOYSA-N

Cite this record

CBID:41954 http://www.chembase.cn/molecule-41954.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-[(4-isopropylphenyl)amino]piperidine-1-carboxylate
Synonyms
tert-Butyl 4-(4-isopropylanilino)tetrahydro-1(2H)-pyridinecarboxylate
CAS Number
241499-44-5
MDL Number
MFCD06659568
PubChem SID
162046717
PubChem CID
2764198

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764198 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4895782  LogD (pH = 7.4) 3.6161058 
Log P 3.6179843  Molar Refractivity 95.5941 cm3
Polarizability 36.502453 Å3 Polar Surface Area 41.57 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
99 - 100 °C expand Show data source
99-100°C expand Show data source
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
>95% 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