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926237-37-8 molecular structure
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N-(3-amino-2-methylphenyl)-3-methylbutanamide

ChemBase ID: 45461
Molecular Formular: C12H18N2O
Molecular Mass: 206.28412
Monoisotopic Mass: 206.14191321
SMILES and InChIs

SMILES:
c1(c(NC(=O)CC(C)C)cccc1N)C
Canonical SMILES:
CC(CC(=O)Nc1cccc(c1C)N)C
InChI:
InChI=1S/C12H18N2O/c1-8(2)7-12(15)14-11-6-4-5-10(13)9(11)3/h4-6,8H,7,13H2,1-3H3,(H,14,15)
InChIKey:
WTJRQPZPPXOYBY-UHFFFAOYSA-N

Cite this record

CBID:45461 http://www.chembase.cn/molecule-45461.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(3-amino-2-methylphenyl)-3-methylbutanamide
IUPAC Traditional name
N-(3-amino-2-methylphenyl)-3-methylbutanamide
Synonyms
N-(3-Amino-2-methylphenyl)-3-methylbutanamide
CAS Number
926237-37-8
MDL Number
MFCD09043574
PubChem SID
162050224
PubChem CID
16771276

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16771276 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.283122  H Acceptors
H Donor LogD (pH = 5.5) 2.3149621 
LogD (pH = 7.4) 2.327414  Log P 2.3275752 
Molar Refractivity 64.4391 cm3 Polarizability 23.638151 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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