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91374-23-1 molecular structure
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[2-(2-methyl-3-nitrophenyl)ethyl]dipropylamine

ChemBase ID: 291274
Molecular Formular: C15H24N2O2
Molecular Mass: 264.36326
Monoisotopic Mass: 264.18377802
SMILES and InChIs

SMILES:
CCCN(CCc1cccc([N+](=O)[O-])c1C)CCC
Canonical SMILES:
CCCN(CCC)CCc1cccc(c1C)[N+](=O)[O-]
InChI:
InChI=1S/C15H24N2O2/c1-4-10-16(11-5-2)12-9-14-7-6-8-15(13(14)3)17(18)19/h6-8H,4-5,9-12H2,1-3H3
InChIKey:
YTNVHUSMDIAWLT-UHFFFAOYSA-N

Cite this record

CBID:291274 http://www.chembase.cn/molecule-291274.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(2-methyl-3-nitrophenyl)ethyl]dipropylamine
IUPAC Traditional name
[2-(2-methyl-3-nitrophenyl)ethyl]dipropylamine
Synonyms
N-(2-Methyl-3-nitrophenethyl)-N-propylpropan-1-amine
CAS Number
91374-23-1
PubChem SID
180676805
PubChem CID
13309224

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD23106 Please log in.
Data Source Data ID
PubChem 13309224 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.9617269  LogD (pH = 7.4) 1.9228028 
Log P 4.41537  Molar Refractivity 79.2626 cm3
Polarizability 30.129606 Å3 Polar Surface Area 46.38 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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