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4-{3-[(1-hydroxyhexan-2-yl)amino]butyl}phenol

ChemBase ID: 320899
Molecular Formular: C16H27NO2
Molecular Mass: 265.39108
Monoisotopic Mass: 265.20417911
SMILES and InChIs

SMILES:
N(C(CCc1ccc(cc1)O)C)C(CO)CCCC
Canonical SMILES:
CCCCC(NC(CCc1ccc(cc1)O)C)CO
InChI:
InChI=1S/C16H27NO2/c1-3-4-5-15(12-18)17-13(2)6-7-14-8-10-16(19)11-9-14/h8-11,13,15,17-19H,3-7,12H2,1-2H3
InChIKey:
BMCLEVFXTDDKFY-UHFFFAOYSA-N

Cite this record

CBID:320899 http://www.chembase.cn/molecule-320899.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{3-[(1-hydroxyhexan-2-yl)amino]butyl}phenol
IUPAC Traditional name
4-{3-[(1-hydroxyhexan-2-yl)amino]butyl}phenol
Synonyms
4-(3-{[1-(hydroxymethyl)pentyl]amino}butyl)phenol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11069667 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 10.521359  H Acceptors
H Donor LogD (pH = 5.5) 0.2940839 
LogD (pH = 7.4) 0.95130414  Log P 3.0068538 
Molar Refractivity 79.4988 cm3 Polarizability 31.427067 Å3
Polar Surface Area 52.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.02  LOG S -2.13 
Polar Surface Area 52.49 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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