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37640-71-4 molecular structure
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{3-[(2,3-dihydro-1H-inden-2-yl)(phenyl)amino]propyl}diethylamine

ChemBase ID: 1237
Molecular Formular: C22H30N2
Molecular Mass: 322.487
Monoisotopic Mass: 322.24089897
SMILES and InChIs

SMILES:
N(C1Cc2c(C1)cccc2)(CCCN(CC)CC)c1ccccc1
Canonical SMILES:
CCN(CCCN(C1Cc2c(C1)cccc2)c1ccccc1)CC
InChI:
InChI=1S/C22H30N2/c1-3-23(4-2)15-10-16-24(21-13-6-5-7-14-21)22-17-19-11-8-9-12-20(19)18-22/h5-9,11-14,22H,3-4,10,15-18H2,1-2H3
InChIKey:
NZLBHDRPUJLHCE-UHFFFAOYSA-N

Cite this record

CBID:1237 http://www.chembase.cn/molecule-1237.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{3-[(2,3-dihydro-1H-inden-2-yl)(phenyl)amino]propyl}diethylamine
IUPAC Traditional name
aprindine
Brand Name
Fibocil
Aspenon
Synonyms
Aprinidine
Aprindin
Aprindinum [inn-latin]
Aprindina [inn-spanish]
Aprindine
CAS Number
37640-71-4
PubChem SID
160964697
46505478
PubChem CID
2218
ATC CODE
C01BB04
CHEMBL
1213033
Chemspider ID
2132
DrugBank ID
DB01429
KEGG ID
D02969
Unique Ingredient Identifier
5Y48085P9Q
Wikipedia Title
Aprindine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
H Acceptors H Donor
LogD (pH = 5.5) 1.5100436  LogD (pH = 7.4) 2.4914336 
Log P 4.9862995  Molar Refractivity 105.2157 cm3
Polarizability 40.214928 Å3 Polar Surface Area 6.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Log P 5.58  LOG S -4.62 
Solubility (Water) 7.82e-03 g/l 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Hydrophobicity(logP)
4.86 [HANSCH,C ET AL. (1995)] expand Show data source

DETAILS

DETAILS

DrugBank DrugBank Wikipedia Wikipedia
DrugBank - DB01429 external link
Item Information
Drug Groups approved
Description A cardiac depressant used in arrhythmias. [PubChem]
External Links
Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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