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771572-58-8 molecular structure
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[2-(cyclopropylmethoxy)phenyl]methanamine

ChemBase ID: 278005
Molecular Formular: C11H15NO
Molecular Mass: 177.2429
Monoisotopic Mass: 177.11536411
SMILES and InChIs

SMILES:
C1(CC1)COc1c(CN)cccc1
Canonical SMILES:
NCc1ccccc1OCC1CC1
InChI:
InChI=1S/C11H15NO/c12-7-10-3-1-2-4-11(10)13-8-9-5-6-9/h1-4,9H,5-8,12H2
InChIKey:
LACVTFBJIFJJFZ-UHFFFAOYSA-N

Cite this record

CBID:278005 http://www.chembase.cn/molecule-278005.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(cyclopropylmethoxy)phenyl]methanamine
IUPAC Traditional name
[2-(cyclopropylmethoxy)phenyl]methanamine
Synonyms
(2-(Cyclopropylmethoxy)phenyl)methanamine
[2-(cyclopropylmethoxy)phenyl]methanamine
CAS Number
771572-58-8
MDL Number
MFCD06213568
PubChem SID
164333915
PubChem CID
19627413

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 19627413 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.1734805  LogD (pH = 7.4) 0.16384481 
Log P 1.7219203  Molar Refractivity 52.9366 cm3
Polarizability 21.020657 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.986 expand Show data source
Purity
95% expand Show data source
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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