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1196151-90-2 molecular structure
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3-(2-amino-2-methylpropyl)phenol

ChemBase ID: 813896
Molecular Formular: C10H15NO
Molecular Mass: 165.2322
Monoisotopic Mass: 165.11536411
SMILES and InChIs

SMILES:
c1(cc(ccc1)CC(C)(C)N)O
Canonical SMILES:
Oc1cccc(c1)CC(N)(C)C
InChI:
InChI=1S/C10H15NO/c1-10(2,11)7-8-4-3-5-9(12)6-8/h3-6,12H,7,11H2,1-2H3
InChIKey:
KVWMVUFXHWKGST-UHFFFAOYSA-N

Cite this record

CBID:813896 http://www.chembase.cn/molecule-813896.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-amino-2-methylpropyl)phenol
IUPAC Traditional name
3-(2-amino-2-methylpropyl)phenol
Synonyms
3-(2-amino-2-methylpropyl)phenol
CAS Number
1196151-90-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36006 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36006 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.810331  H Acceptors
H Donor LogD (pH = 5.5) -1.2417011 
LogD (pH = 7.4) -0.7936818  Log P 1.1404669 
Molar Refractivity 50.3243 cm3 Polarizability 19.761734 Å3
Polar Surface Area 46.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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