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3703-79-5 molecular structure
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4-[2-(butylamino)-1-hydroxyethyl]phenol

ChemBase ID: 130317
Molecular Formular: C12H19NO2
Molecular Mass: 209.28476
Monoisotopic Mass: 209.14157885
SMILES and InChIs

SMILES:
OC(c1ccc(O)cc1)CNCCCC
Canonical SMILES:
CCCCNCC(c1ccc(cc1)O)O
InChI:
InChI=1S/C12H19NO2/c1-2-3-8-13-9-12(15)10-4-6-11(14)7-5-10/h4-7,12-15H,2-3,8-9H2,1H3
InChIKey:
RDUHXGIIUDVSHR-UHFFFAOYSA-N

Cite this record

CBID:130317 http://www.chembase.cn/molecule-130317.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[2-(butylamino)-1-hydroxyethyl]phenol
IUPAC Traditional name
vasculat
Synonyms
Bamethan
CAS Number
3703-79-5
PubChem SID
162224596
PubChem CID
2292
ATC CODE
C04AA31
Chemspider ID
2204
Unique Ingredient Identifier
Y08ZFJ9TFK
Wikipedia Title
Bamethan

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.196921  H Acceptors
H Donor LogD (pH = 5.5) -1.2678983 
LogD (pH = 7.4) -0.27689  Log P 1.1426792 
Molar Refractivity 61.123 cm3 Polarizability 24.122568 Å3
Polar Surface Area 52.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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