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164280668 molecular structure
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2-N-[2-(4-methoxyphenyl)ethyl]quinazoline-2,4-diamine hydrochloride

ChemBase ID: 224758
Molecular Formular: C17H19ClN4O
Molecular Mass: 330.81196
Monoisotopic Mass: 330.12473893
SMILES and InChIs

SMILES:
n1c(c2c(nc1NCCc1ccc(cc1)OC)cccc2)N.Cl
Canonical SMILES:
COc1ccc(cc1)CCNc1nc(N)c2c(n1)cccc2.Cl
InChI:
InChI=1S/C17H18N4O.ClH/c1-22-13-8-6-12(7-9-13)10-11-19-17-20-15-5-3-2-4-14(15)16(18)21-17;/h2-9H,10-11H2,1H3,(H3,18,19,20,21);1H
InChIKey:
JBJKXBFTSNIFAH-UHFFFAOYSA-N

Cite this record

CBID:224758 http://www.chembase.cn/molecule-224758.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-N-[2-(4-methoxyphenyl)ethyl]quinazoline-2,4-diamine hydrochloride
IUPAC Traditional name
2-N-[2-(4-methoxyphenyl)ethyl]quinazoline-2,4-diamine hydrochloride
PubChem SID
164280668
PubChem CID
52994377

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52994377 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.066498  H Acceptors
H Donor LogD (pH = 5.5) 1.9657295 
LogD (pH = 7.4) 3.0963073  Log P 3.1976213 
Molar Refractivity 89.785 cm3 Polarizability 34.05709 Å3
Polar Surface Area 73.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Salt Data
HCl expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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