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883548-16-1 molecular structure
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(4-chlorophenyl)(pyridin-4-yl)methanamine

ChemBase ID: 16943
Molecular Formular: C12H11ClN2
Molecular Mass: 218.68214
Monoisotopic Mass: 218.06107604
SMILES and InChIs

SMILES:
c1(C(c2ccncc2)N)ccc(cc1)Cl
Canonical SMILES:
Clc1ccc(cc1)C(c1ccncc1)N
InChI:
InChI=1S/C12H11ClN2/c13-11-3-1-9(2-4-11)12(14)10-5-7-15-8-6-10/h1-8,12H,14H2
InChIKey:
YCSMATSKHPALAR-UHFFFAOYSA-N

Cite this record

CBID:16943 http://www.chembase.cn/molecule-16943.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-chlorophenyl)(pyridin-4-yl)methanamine
IUPAC Traditional name
(4-chlorophenyl)(pyridin-4-yl)methanamine
Synonyms
1-(4-chlorophenyl)-1-pyridin-4-ylmethanamine
C-(4-Chloro-phenyl)-C-pyridin-4-yl-methylamine
CAS Number
883548-16-1
MDL Number
MFCD07186360
PubChem SID
160980250
PubChem CID
3157463

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3157463 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.5702518  LogD (pH = 7.4) 0.88207763 
Log P 2.2696266  Molar Refractivity 61.4621 cm3
Polarizability 24.246117 Å3 Polar Surface Area 38.91 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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