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90390-02-6 molecular structure
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[(4-methoxyphenyl)methyl](propyl)amine

ChemBase ID: 307328
Molecular Formular: C11H17NO
Molecular Mass: 179.25878
Monoisotopic Mass: 179.13101417
SMILES and InChIs

SMILES:
c1(ccc(cc1)CNCCC)OC
Canonical SMILES:
CCCNCc1ccc(cc1)OC
InChI:
InChI=1S/C11H17NO/c1-3-8-12-9-10-4-6-11(13-2)7-5-10/h4-7,12H,3,8-9H2,1-2H3
InChIKey:
NCOFJPJEQIGDEV-UHFFFAOYSA-N

Cite this record

CBID:307328 http://www.chembase.cn/molecule-307328.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(4-methoxyphenyl)methyl](propyl)amine
IUPAC Traditional name
[(4-methoxyphenyl)methyl](propyl)amine
Synonyms
(4-methoxybenzyl)propylamine
CAS Number
90390-02-6
MDL Number
MFCD07405982

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.95414716  LogD (pH = 7.4) -0.10985084 
Log P 2.2532537  Molar Refractivity 55.0418 cm3
Polarizability 21.759144 Å3 Polar Surface Area 21.26 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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