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869-25-0 molecular structure
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(2-chloropropyl)diethylamine hydrochloride

ChemBase ID: 74393
Molecular Formular: C7H17Cl2N
Molecular Mass: 186.12258
Monoisotopic Mass: 185.07380491
SMILES and InChIs

SMILES:
N(CC)(CC)CC(Cl)C.Cl
Canonical SMILES:
CCN(CC(Cl)C)CC.Cl
InChI:
InChI=1S/C7H16ClN.ClH/c1-4-9(5-2)6-7(3)8;/h7H,4-6H2,1-3H3;1H
InChIKey:
WNKXRJOYUCAQLE-UHFFFAOYSA-N

Cite this record

CBID:74393 http://www.chembase.cn/molecule-74393.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-chloropropyl)diethylamine hydrochloride
IUPAC Traditional name
(2-chloropropyl)diethylamine hydrochloride
Synonyms
2-Chloro-N,N-diethylpropanamine hydrochloride 98%
CAS Number
869-25-0
MDL Number
MFCD01694968
PubChem SID
162039312
PubChem CID
14027786

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 14027786 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.0564024  LogD (pH = 7.4) 0.6419978 
Log P 1.9848503  Molar Refractivity 43.2474 cm3
Polarizability 16.963919 Å3 Polar Surface Area 3.24 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

INTERNET

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