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22205-09-0 molecular structure
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4-(4-aminobutyl)phenol

ChemBase ID: 816228
Molecular Formular: C10H15NO
Molecular Mass: 165.2322
Monoisotopic Mass: 165.11536411
SMILES and InChIs

SMILES:
c1(ccc(cc1)CCCCN)O
Canonical SMILES:
NCCCCc1ccc(cc1)O
InChI:
InChI=1S/C10H15NO/c11-8-2-1-3-9-4-6-10(12)7-5-9/h4-7,12H,1-3,8,11H2
InChIKey:
IHTJVDOGLJMYTC-UHFFFAOYSA-N

Cite this record

CBID:816228 http://www.chembase.cn/molecule-816228.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-aminobutyl)phenol
IUPAC Traditional name
4-(4-aminobutyl)phenol
Synonyms
4-(4-AMINOBUTYL)PHENOL
CAS Number
22205-09-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O40216 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O40216 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.559901  H Acceptors
H Donor LogD (pH = 5.5) -1.0500124 
LogD (pH = 7.4) -0.6098509  Log P 1.418739 
Molar Refractivity 50.4693 cm3 Polarizability 19.762232 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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