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68208-24-2 molecular structure
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3-amino-3-(4-methoxyphenyl)propan-1-ol

ChemBase ID: 270877
Molecular Formular: C10H15NO2
Molecular Mass: 181.2316
Monoisotopic Mass: 181.11027873
SMILES and InChIs

SMILES:
c1(ccc(cc1)OC)C(N)CCO
Canonical SMILES:
OCCC(c1ccc(cc1)OC)N
InChI:
InChI=1S/C10H15NO2/c1-13-9-4-2-8(3-5-9)10(11)6-7-12/h2-5,10,12H,6-7,11H2,1H3
InChIKey:
WHWMCHUIUINGOD-UHFFFAOYSA-N

Cite this record

CBID:270877 http://www.chembase.cn/molecule-270877.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-3-(4-methoxyphenyl)propan-1-ol
IUPAC Traditional name
3-amino-3-(4-methoxyphenyl)propan-1-ol
Synonyms
3-amino-3-(4-methoxyphenyl)propan-1-ol
3-AMINO-3-(4-METHOXYPHENYL)-1-PROPANOL
CAS Number
68208-24-2
MDL Number
MFCD01863268
PubChem SID
164326787
PubChem CID
2733725

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2733725 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.912958  H Acceptors
H Donor LogD (pH = 5.5) -2.60545 
LogD (pH = 7.4) -1.5841808  Log P 0.37096778 
Molar Refractivity 51.8225 cm3 Polarizability 20.510517 Å3
Polar Surface Area 55.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
82 - 84°C expand Show data source
Hydrophobicity(logP)
0.462 expand Show data source
Purity
95% expand Show data source
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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