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305851-22-3 molecular structure
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N-[(4-methoxyphenyl)methyl]-3-nitroaniline

ChemBase ID: 44271
Molecular Formular: C14H14N2O3
Molecular Mass: 258.27256
Monoisotopic Mass: 258.10044232
SMILES and InChIs

SMILES:
c1(ccc(cc1)CNc1cccc(c1)[N+](=O)[O-])OC
Canonical SMILES:
COc1ccc(cc1)CNc1cccc(c1)[N+](=O)[O-]
InChI:
InChI=1S/C14H14N2O3/c1-19-14-7-5-11(6-8-14)10-15-12-3-2-4-13(9-12)16(17)18/h2-9,15H,10H2,1H3
InChIKey:
KEAKJFQOFXVQFJ-UHFFFAOYSA-N

Cite this record

CBID:44271 http://www.chembase.cn/molecule-44271.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(4-methoxyphenyl)methyl]-3-nitroaniline
IUPAC Traditional name
N-[(4-methoxyphenyl)methyl]-3-nitroaniline
Synonyms
N-(4-Methoxybenzyl)-3-nitroaniline
CAS Number
305851-22-3
MDL Number
MFCD00024365
PubChem SID
162049034
PubChem CID
2987203

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2987203 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.940582  H Acceptors
H Donor LogD (pH = 5.5) 2.952362 
LogD (pH = 7.4) 2.9528043  Log P 2.95281 
Molar Refractivity 74.6523 cm3 Polarizability 27.278034 Å3
Polar Surface Area 67.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
98 - 99 °C expand Show data source
98-99°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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