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26646-51-5 molecular structure
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1-(3-aminopropoxy)-3-methylbenzene

ChemBase ID: 19332
Molecular Formular: C10H15NO
Molecular Mass: 165.2322
Monoisotopic Mass: 165.11536411
SMILES and InChIs

SMILES:
c1c(OCCCN)cccc1C
Canonical SMILES:
NCCCOc1cccc(c1)C
InChI:
InChI=1S/C10H15NO/c1-9-4-2-5-10(8-9)12-7-3-6-11/h2,4-5,8H,3,6-7,11H2,1H3
InChIKey:
KYPNQHWSJGEREB-UHFFFAOYSA-N

Cite this record

CBID:19332 http://www.chembase.cn/molecule-19332.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-aminopropoxy)-3-methylbenzene
IUPAC Traditional name
1-(3-aminopropoxy)-3-methylbenzene
Synonyms
3-m-Tolyloxy-propylamine
1-(3-aminopropoxy)-3-methylbenzene
CAS Number
26646-51-5
MDL Number
MFCD08271804
PubChem SID
160982639
PubChem CID
7131594

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7131594 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.4243524  LogD (pH = 7.4) -0.8259708 
Log P 1.5919719  Molar Refractivity 50.3776 cm3
Polarizability 19.837936 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)
2.161 expand Show data source
Storage Warning
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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