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349091-96-9 molecular structure
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N-benzyl-4-(hydroxymethyl)-N-(propan-2-yl)benzamide

ChemBase ID: 300628
Molecular Formular: C18H21NO2
Molecular Mass: 283.36484
Monoisotopic Mass: 283.15722892
SMILES and InChIs

SMILES:
CC(C)N(Cc1ccccc1)C(=O)c1ccc(cc1)CO
Canonical SMILES:
OCc1ccc(cc1)C(=O)N(C(C)C)Cc1ccccc1
InChI:
InChI=1S/C18H21NO2/c1-14(2)19(12-15-6-4-3-5-7-15)18(21)17-10-8-16(13-20)9-11-17/h3-11,14,20H,12-13H2,1-2H3
InChIKey:
HENRADUPYNDCFU-UHFFFAOYSA-N

Cite this record

CBID:300628 http://www.chembase.cn/molecule-300628.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-benzyl-4-(hydroxymethyl)-N-(propan-2-yl)benzamide
IUPAC Traditional name
N-benzyl-4-(hydroxymethyl)-N-isopropylbenzamide
Synonyms
N-Benzyl-N-isopropyl-4-methoxybenzamide
CAS Number
349091-96-9
MDL Number
MFCD00541072

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.890805  H Acceptors
H Donor LogD (pH = 5.5) 3.0017445 
LogD (pH = 7.4) 3.0017445  Log P 3.0017445 
Molar Refractivity 85.5257 cm3 Polarizability 32.58063 Å3
Polar Surface Area 40.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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