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6113-17-3 molecular structure
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N-benzyl-N-[2-(pyrrolidin-1-yl)ethyl]aniline

ChemBase ID: 169996
Molecular Formular: C19H24N2
Molecular Mass: 280.40726
Monoisotopic Mass: 280.19394878
SMILES and InChIs

SMILES:
C(CN(Cc1ccccc1)c1ccccc1)N1CCCC1
Canonical SMILES:
c1ccc(cc1)N(Cc1ccccc1)CCN1CCCC1
InChI:
InChI=1S/C19H24N2/c1-3-9-18(10-4-1)17-21(19-11-5-2-6-12-19)16-15-20-13-7-8-14-20/h1-6,9-12H,7-8,13-17H2
InChIKey:
MXHODDGKGSGCDI-UHFFFAOYSA-N

Cite this record

CBID:169996 http://www.chembase.cn/molecule-169996.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-benzyl-N-[2-(pyrrolidin-1-yl)ethyl]aniline
IUPAC Traditional name
histapyrrodine
Synonyms
N-Phenyl-N-(phenylmethyl)-1-pyrrolidineethanamine Hydrochloride
Calcistin
1-[2-(N-Benzylanilino)ethyl]pyrrolidine Hydrochloride
Luvistin Hydrochloride
N-Benzyl-N-phenylpyrrolidinoethylamine Hydrochloride
N-Benzyl-N-pyrrolidinoethylaniline Hydrochloride
Histapyrrodine Hydrochloride
CAS Number
6113-17-3
PubChem SID
162264128
PubChem CID
68122

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H443500 external link Add to cart
PubChem 68122 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 68122 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.916473  LogD (pH = 7.4) 2.3659987 
Log P 4.2302046  Molar Refractivity 90.6593 cm3
Polarizability 34.835857 Å3 Polar Surface Area 6.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC

REFERENCES

REFERENCES

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  • • Biedler, J., et al.: Cancer Res., 30, 1174 (1970)
  • • Berger, D., et al.: J. Med. Chem., 42, 2145 (1970)
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PATENTS

PATENTS

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INTERNET

INTERNET

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