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847063-13-2 molecular structure
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1-{[2-(4-chlorophenyl)ethyl]amino}propan-2-ol

ChemBase ID: 294002
Molecular Formular: C11H16ClNO
Molecular Mass: 213.70384
Monoisotopic Mass: 213.09204182
SMILES and InChIs

SMILES:
CC(O)CNCCc1ccc(Cl)cc1
Canonical SMILES:
CC(CNCCc1ccc(cc1)Cl)O
InChI:
InChI=1S/C11H16ClNO/c1-9(14)8-13-7-6-10-2-4-11(12)5-3-10/h2-5,9,13-14H,6-8H2,1H3
InChIKey:
URWKQIHYBHDHPD-UHFFFAOYSA-N

Cite this record

CBID:294002 http://www.chembase.cn/molecule-294002.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{[2-(4-chlorophenyl)ethyl]amino}propan-2-ol
IUPAC Traditional name
1-{[2-(4-chlorophenyl)ethyl]amino}propan-2-ol
Synonyms
1-((4-Chlorophenethyl)amino)propan-2-ol
CAS Number
847063-13-2
MDL Number
MFCD10698793
PubChem SID
180679533
PubChem CID
11564750

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD55333 Please log in.
Data Source Data ID
PubChem 11564750 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.296614  H Acceptors
H Donor LogD (pH = 5.5) -1.04668 
LogD (pH = 7.4) -0.11156507  Log P 2.1507735 
Molar Refractivity 59.5769 cm3 Polarizability 23.460197 Å3
Polar Surface Area 32.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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