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88513-99-9 molecular structure
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3,4-dipropoxyaniline hydrochloride

ChemBase ID: 231688
Molecular Formular: C12H20ClNO2
Molecular Mass: 245.7457
Monoisotopic Mass: 245.11825657
SMILES and InChIs

SMILES:
c1(cc(N)ccc1OCCC)OCCC.Cl
Canonical SMILES:
CCCOc1cc(N)ccc1OCCC.Cl
InChI:
InChI=1S/C12H19NO2.ClH/c1-3-7-14-11-6-5-10(13)9-12(11)15-8-4-2;/h5-6,9H,3-4,7-8,13H2,1-2H3;1H
InChIKey:
WNXWXGACRXVYEJ-UHFFFAOYSA-N

Cite this record

CBID:231688 http://www.chembase.cn/molecule-231688.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-dipropoxyaniline hydrochloride
IUPAC Traditional name
3,4-dipropoxyaniline hydrochloride
Synonyms
3,4-dipropoxyaniline hydrochloride
CAS Number
88513-99-9
MDL Number
MFCD08447163
PubChem SID
164287598
PubChem CID
43810390

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-05611 external link Add to cart Please log in.
Data Source Data ID
PubChem 43810390 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5170393  LogD (pH = 7.4) 2.586673 
Log P 2.5876381  Molar Refractivity 62.23 cm3
Polarizability 23.869572 Å3 Polar Surface Area 44.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.8 expand Show data source
Purity
95% expand Show data source
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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