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91338-98-6 molecular structure
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[(2-methylphenyl)methyl](propan-2-yl)amine hydrochloride

ChemBase ID: 55567
Molecular Formular: C11H18ClN
Molecular Mass: 199.72032
Monoisotopic Mass: 199.11277726
SMILES and InChIs

SMILES:
c1(CNC(C)C)c(C)cccc1.Cl
Canonical SMILES:
CC(NCc1ccccc1C)C.Cl
InChI:
InChI=1S/C11H17N.ClH/c1-9(2)12-8-11-7-5-4-6-10(11)3;/h4-7,9,12H,8H2,1-3H3;1H
InChIKey:
AKGSJWCHOWZLEU-UHFFFAOYSA-N

Cite this record

CBID:55567 http://www.chembase.cn/molecule-55567.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2-methylphenyl)methyl](propan-2-yl)amine hydrochloride
IUPAC Traditional name
isopropyl[(2-methylphenyl)methyl]amine hydrochloride
Synonyms
N-(2-Methylbenzyl)propan-2-amine hydrochloride
CAS Number
91338-98-6
MDL Number
MFCD08707292
PubChem SID
162060330
PubChem CID
17156266

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 17156266 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.394675  LogD (pH = 7.4) 0.38647896 
Log P 2.818399  Molar Refractivity 53.5146 cm3
Polarizability 21.055687 Å3 Polar Surface Area 12.03 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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