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4469-81-2 molecular structure
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2-butoxyaniline

ChemBase ID: 12664
Molecular Formular: C10H15NO
Molecular Mass: 165.2322
Monoisotopic Mass: 165.11536411
SMILES and InChIs

SMILES:
c1ccc(c(c1)N)OCCCC
Canonical SMILES:
CCCCOc1ccccc1N
InChI:
InChI=1S/C10H15NO/c1-2-3-8-12-10-7-5-4-6-9(10)11/h4-7H,2-3,8,11H2,1H3
InChIKey:
IRTONKUCLPTRNS-UHFFFAOYSA-N

Cite this record

CBID:12664 http://www.chembase.cn/molecule-12664.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-butoxyaniline
IUPAC Traditional name
2-butoxyaniline
Synonyms
2-Butoxyaniline
2-Butoxy-phenylamine
CAS Number
4469-81-2
MDL Number
MFCD00043880
PubChem SID
160975971
PubChem CID
138265

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 138265 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2716057  LogD (pH = 7.4) 2.3100348 
Log P 2.3105476  Molar Refractivity 51.0952 cm3
Polarizability 19.521 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.771 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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