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3166-88-9 molecular structure
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2-(4-ethylphenyl)ethan-1-amine hydrochloride

ChemBase ID: 180290
Molecular Formular: C10H16ClN
Molecular Mass: 185.69374
Monoisotopic Mass: 185.0971272
SMILES and InChIs

SMILES:
c1(ccc(cc1)CCN)CC.Cl
Canonical SMILES:
NCCc1ccc(cc1)CC.Cl
InChI:
InChI=1S/C10H15N.ClH/c1-2-9-3-5-10(6-4-9)7-8-11;/h3-6H,2,7-8,11H2,1H3;1H
InChIKey:
PXTYDGYTBPGPIY-UHFFFAOYSA-N

Cite this record

CBID:180290 http://www.chembase.cn/molecule-180290.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-ethylphenyl)ethan-1-amine hydrochloride
IUPAC Traditional name
2-(4-ethylphenyl)ethanamine hydrochloride
Synonyms
4-Ethylphenethylamine HCl
CAS Number
3166-88-9
PubChem SID
164236200
PubChem CID
21315529

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Chemik
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Data Source Data ID
PubChem 21315529 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.6651621  LogD (pH = 7.4) 0.025808077 
Log P 2.3456655  Molar Refractivity 48.9286 cm3
Polarizability 19.128174 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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