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227199-51-1 molecular structure
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[2-(propan-2-yloxy)phenyl]methanamine

ChemBase ID: 12203
Molecular Formular: C10H15NO
Molecular Mass: 165.2322
Monoisotopic Mass: 165.11536411
SMILES and InChIs

SMILES:
C(N)c1c(cccc1)OC(C)C
Canonical SMILES:
NCc1ccccc1OC(C)C
InChI:
InChI=1S/C10H15NO/c1-8(2)12-10-6-4-3-5-9(10)7-11/h3-6,8H,7,11H2,1-2H3
InChIKey:
RJWAKPHKRZMFHG-UHFFFAOYSA-N

Cite this record

CBID:12203 http://www.chembase.cn/molecule-12203.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(propan-2-yloxy)phenyl]methanamine
IUPAC Traditional name
(2-isopropoxyphenyl)methanamine
Synonyms
1-(2-Isopropoxyphenyl)methanamine
(2-Isopropoxyphenyl)methylamine, {[2-(Prop-2-yl)oxy]phenyl}methylamine
2-Isopropoxybenzylamine
[2-(propan-2-yloxy)phenyl]methanamine
(2-Isopropoxyphenyl)methanamine
CAS Number
227199-51-1
MDL Number
MFCD04037890
PubChem SID
160975510
PubChem CID
735893

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.1802756  LogD (pH = 7.4) 0.15803146 
Log P 1.714726  Molar Refractivity 50.162 cm3
Polarizability 19.912802 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)
Boiling Point
53-56°C/0.07mm expand Show data source
70°C/0.3mm expand Show data source
Hydrophobicity(logP)
1.851 expand Show data source
Storage Warning
Harmful/Irritant/Air Sensitive/Store under Argon expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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