Home > Compound List > Compound details
41625-94-9 molecular structure
click picture or here to close

1-N-(2-phenylethyl)benzene-1,2-diamine hydrochloride

ChemBase ID: 229447
Molecular Formular: C14H17ClN2
Molecular Mass: 248.75118
Monoisotopic Mass: 248.10802623
SMILES and InChIs

SMILES:
c1(c(N)cccc1)NCCc1ccccc1.Cl
Canonical SMILES:
Nc1ccccc1NCCc1ccccc1.Cl
InChI:
InChI=1S/C14H16N2.ClH/c15-13-8-4-5-9-14(13)16-11-10-12-6-2-1-3-7-12;/h1-9,16H,10-11,15H2;1H
InChIKey:
YCXDYHIRHFPVIF-UHFFFAOYSA-N

Cite this record

CBID:229447 http://www.chembase.cn/molecule-229447.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-N-(2-phenylethyl)benzene-1,2-diamine hydrochloride
IUPAC Traditional name
1-N-(2-phenylethyl)benzene-1,2-diamine hydrochloride
Synonyms
N-(2-aminophenyl)-N-(2-phenylethyl)amine hydrochloride
CAS Number
41625-94-9
MDL Number
MFCD07276079
PubChem SID
164285357
PubChem CID
18774571

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-02085 external link Add to cart Please log in.
Data Source Data ID
PubChem 18774571 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.486618  LogD (pH = 7.4) 2.6280932 
Log P 2.6302323  Molar Refractivity 70.3198 cm3
Polarizability 25.8618 Å3 Polar Surface Area 38.05 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
87 - 89°C expand Show data source
Hydrophobicity(logP)
2.511 expand Show data source
Purity
95% expand Show data source
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle