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3245-88-3 molecular structure
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1-(3-aminopropoxy)-2-methoxybenzene

ChemBase ID: 14643
Molecular Formular: C10H15NO2
Molecular Mass: 181.2316
Monoisotopic Mass: 181.11027873
SMILES and InChIs

SMILES:
c1ccc(c(c1)OCCCN)OC
Canonical SMILES:
NCCCOc1ccccc1OC
InChI:
InChI=1S/C10H15NO2/c1-12-9-5-2-3-6-10(9)13-8-4-7-11/h2-3,5-6H,4,7-8,11H2,1H3
InChIKey:
JGYVHBXLANTDMO-UHFFFAOYSA-N

Cite this record

CBID:14643 http://www.chembase.cn/molecule-14643.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-aminopropoxy)-2-methoxybenzene
IUPAC Traditional name
1-(3-aminopropoxy)-2-methoxybenzene
Synonyms
3-(2-Methoxy-phenoxy)-propylamine
1-(3-aminopropoxy)-2-methoxybenzene
CAS Number
3245-88-3
MDL Number
MFCD05053657
PubChem SID
160977950
PubChem CID
3152108

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3152108 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.0954452  LogD (pH = 7.4) -1.4970632 
Log P 0.9208792  Molar Refractivity 51.7996 cm3
Polarizability 20.573778 Å3 Polar Surface Area 44.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.401 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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