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356086-86-7 molecular structure
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4-[(4-methylphenyl)amino]butan-1-ol

ChemBase ID: 11353
Molecular Formular: C11H17NO
Molecular Mass: 179.25878
Monoisotopic Mass: 179.13101417
SMILES and InChIs

SMILES:
c1(NCCCCO)ccc(cc1)C
Canonical SMILES:
OCCCCNc1ccc(cc1)C
InChI:
InChI=1S/C11H17NO/c1-10-4-6-11(7-5-10)12-8-2-3-9-13/h4-7,12-13H,2-3,8-9H2,1H3
InChIKey:
VYUAIDZWNMPHKU-UHFFFAOYSA-N

Cite this record

CBID:11353 http://www.chembase.cn/molecule-11353.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(4-methylphenyl)amino]butan-1-ol
IUPAC Traditional name
4-[(4-methylphenyl)amino]butan-1-ol
Synonyms
4-p-Tolylamino-butan-1-ol
CAS Number
356086-86-7
MDL Number
MFCD02603506
PubChem SID
160974660
PubChem CID
3144571

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 3144571 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.972559  H Acceptors
H Donor LogD (pH = 5.5) 1.5374218 
LogD (pH = 7.4) 1.8410102  Log P 1.8466657 
Molar Refractivity 57.0953 cm3 Polarizability 21.227098 Å3
Polar Surface Area 32.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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