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1185299-97-1 molecular structure
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2-[2-(4-methylphenyl)ethyl]aniline hydrochloride

ChemBase ID: 15909
Molecular Formular: C15H18ClN
Molecular Mass: 247.76312
Monoisotopic Mass: 247.11277726
SMILES and InChIs

SMILES:
c1ccc(c(c1)CCc1ccc(cc1)C)N.Cl
Canonical SMILES:
Cc1ccc(cc1)CCc1ccccc1N.Cl
InChI:
InChI=1S/C15H17N.ClH/c1-12-6-8-13(9-7-12)10-11-14-4-2-3-5-15(14)16;/h2-9H,10-11,16H2,1H3;1H
InChIKey:
MVYCFIGLPRFYOC-UHFFFAOYSA-N

Cite this record

CBID:15909 http://www.chembase.cn/molecule-15909.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-(4-methylphenyl)ethyl]aniline hydrochloride
IUPAC Traditional name
2-[2-(4-methylphenyl)ethyl]aniline hydrochloride
Synonyms
{2-[2-(4-Methylphenyl)ethyl]phenyl}amine hydrochloride
CAS Number
1185299-97-1
MDL Number
MFCD06801073
PubChem SID
160979216
PubChem CID
45075124

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
016526 external link Add to cart Please log in.
Data Source Data ID
PubChem 45075124 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.168846  LogD (pH = 7.4) 4.1937766 
Log P 4.1941037  Molar Refractivity 70.1378 cm3
Polarizability 26.437057 Å3 Polar Surface Area 26.02 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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