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35205-54-0 molecular structure
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(2-aminopropoxy)benzene

ChemBase ID: 31756
Molecular Formular: C9H13NO
Molecular Mass: 151.20562
Monoisotopic Mass: 151.09971404
SMILES and InChIs

SMILES:
O(c1ccccc1)CC(N)C
Canonical SMILES:
CC(COc1ccccc1)N
InChI:
InChI=1S/C9H13NO/c1-8(10)7-11-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3
InChIKey:
IKYFHRVPKIFGMH-UHFFFAOYSA-N

Cite this record

CBID:31756 http://www.chembase.cn/molecule-31756.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-aminopropoxy)benzene
IUPAC Traditional name
(2-aminopropoxy)benzene
Synonyms
1-Methyl-2-phenoxy-ethylamine
CAS Number
35205-54-0
MDL Number
MFCD00008083
PubChem SID
160995063
PubChem CID
37087

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
034439 external link Add to cart Please log in.
Data Source Data ID
PubChem 37087 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.5552195  LogD (pH = 7.4) -0.63644385 
Log P 1.4351658  Molar Refractivity 44.8898 cm3
Polarizability 18.071516 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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