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36397-23-6 molecular structure
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3-(4-methoxyphenyl)propan-1-amine

ChemBase ID: 28573
Molecular Formular: C10H15NO
Molecular Mass: 165.2322
Monoisotopic Mass: 165.11536411
SMILES and InChIs

SMILES:
c1(ccc(cc1)CCCN)OC
Canonical SMILES:
NCCCc1ccc(cc1)OC
InChI:
InChI=1S/C10H15NO/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-7H,2-3,8,11H2,1H3
InChIKey:
NUZDQSUVPDNSSJ-UHFFFAOYSA-N

Cite this record

CBID:28573 http://www.chembase.cn/molecule-28573.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-methoxyphenyl)propan-1-amine
IUPAC Traditional name
3-(4-methoxyphenyl)propan-1-amine
Synonyms
3-(4-methoxyphenyl)-1-propanamine
3-(4-Methoxyphenyl)propan-1-amine
3-(4-METHOXY-PHENYL)-PROPYLAMINE
CAS Number
36397-23-6
MDL Number
MFCD00870510
PubChem SID
160991880
PubChem CID
3029815

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.3454167  LogD (pH = 7.4) -0.82295954 
Log P 1.6745728  Molar Refractivity 50.3506 cm3
Polarizability 19.83632 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)
Melting Point
40 - 42°C expand Show data source
Hydrophobicity(logP)
1.731 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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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