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876-15-3 molecular structure
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4-(aminomethyl)-2,6-dimethylphenol

ChemBase ID: 258699
Molecular Formular: C9H13NO
Molecular Mass: 151.20562
Monoisotopic Mass: 151.09971404
SMILES and InChIs

SMILES:
c1(c(cc(cc1C)CN)C)O
Canonical SMILES:
NCc1cc(C)c(c(c1)C)O
InChI:
InChI=1S/C9H13NO/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4,11H,5,10H2,1-2H3
InChIKey:
YZNPLEYSBNPOLB-UHFFFAOYSA-N

Cite this record

CBID:258699 http://www.chembase.cn/molecule-258699.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(aminomethyl)-2,6-dimethylphenol
IUPAC Traditional name
4-(aminomethyl)-2,6-dimethylphenol
Synonyms
4-(aminomethyl)-2,6-dimethylphenol
CAS Number
876-15-3
MDL Number
MFCD00219919
PubChem SID
164314609
PubChem CID
13668737

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-41899 external link Add to cart Please log in.
Data Source Data ID
PubChem 13668737 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.315678  H Acceptors
H Donor LogD (pH = 5.5) -1.1741878 
LogD (pH = 7.4) -0.31119198  Log P 1.4751338 
Molar Refractivity 46.5947 cm3 Polarizability 17.835604 Å3
Polar Surface Area 46.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
99 - 101°C expand Show data source
Hydrophobicity(logP)
1.325 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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