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60040-13-3 molecular structure
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4-(4-butylphenyl)aniline

ChemBase ID: 180528
Molecular Formular: C16H19N
Molecular Mass: 225.32876
Monoisotopic Mass: 225.15174961
SMILES and InChIs

SMILES:
Nc1ccc(cc1)c1ccc(cc1)CCCC
Canonical SMILES:
CCCCc1ccc(cc1)c1ccc(cc1)N
InChI:
InChI=1S/C16H19N/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(17)12-10-15/h5-12H,2-4,17H2,1H3
InChIKey:
NWGXDVIQTAEFBO-UHFFFAOYSA-N

Cite this record

CBID:180528 http://www.chembase.cn/molecule-180528.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-butylphenyl)aniline
IUPAC Traditional name
4-(4-butylphenyl)aniline
Synonyms
4-(4-Butylphenyl)aniline
CAS Number
60040-13-3
PubChem SID
164236438
PubChem CID
15120776

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Chemik
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Data Source Data ID
PubChem 15120776 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.6147103  LogD (pH = 7.4) 4.6383624 
Log P 4.638673  Molar Refractivity 74.7388 cm3
Polarizability 29.888565 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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