3-[[2-chloro-4-(methylamino)phenyl]methoxy]benzonitrile

C15H13ClN2O — CID 67990848

IUPAC3-[[2-chloro-4-(methylamino)phenyl]methoxy]benzonitrile
SMILESCNc1ccc(COc2cccc(C#N)c2)c(Cl)c1
InChIInChI=1S/C15H13ClN2O/c1-18-13-6-5-12(15(16)8-13)10-19-14-4-2-3-11(7-14)9-17/h2-8,18H,10H2,1H3
InChIKeyIOUJHKKLLOWQPL-UHFFFAOYSA-N
MW272.74 g/mol
LogP3.83
Rot. Bonds4

About 3-[[2-chloro-4-(methylamino)phenyl]methoxy]benzonitrile

3-[[2-chloro-4-(methylamino)phenyl]methoxy]benzonitrile (PubChem CID 67990848) has the molecular formula C15H13ClN2O and a molecular weight of 272.74 g/mol. Its IUPAC name is 3-[[2-chloro-4-(methylamino)phenyl]methoxy]benzonitrile.

Molecular Properties

Compound Name3-[[2-chloro-4-(methylamino)phenyl]methoxy]benzonitrile
PubChem CID67990848
Molecular FormulaC15H13ClN2O
Molecular Weight272.74 g/mol
Exact Mass272.07
IUPAC Name3-[[2-chloro-4-(methylamino)phenyl]methoxy]benzonitrile
SMILESCNc1ccc(COc2cccc(C#N)c2)c(Cl)c1
InChIInChI=1S/C15H13ClN2O/c1-18-13-6-5-12(15(16)8-13)10-19-14-4-2-3-11(7-14)9-17/h2-8,18H,10H2,1H3
InChIKeyIOUJHKKLLOWQPL-UHFFFAOYSA-N
XLogP3.83
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[(3-methoxyphenoxy)methyl]benzonitrile
CID 102665777
3-chloro-4-[[3-(dimethylamino)phenoxy]methyl]benzonitrile
CID 102665903
3-chloro-4-(phenoxymethyl)benzonitrile
CID 102665790
4-[[3-(1-aminoethyl)phenoxy]methyl]-3-chlorobenzonitrile
CID 102663637
4-[(3-cyanophenoxy)methyl]-3-methylbenzonitrile
CID 114481500
3-[[2-(methylamino)-3-pyridinyl]methoxy]benzonitrile
CID 62464085
3-chloro-4-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 102665908
3-[[4-(methylamino)phenoxy]methyl]benzonitrile
CID 61026564
3-[[6-(methylamino)-2-pyridinyl]methoxy]benzonitrile
CID 79240035
3-[2-[(2-chlorophenyl)methoxy]ethoxy]benzonitrile
CID 43289452
methyl 2-[2-[(3-cyanophenoxy)methyl]phenyl]acetate
CID 115460593
4-[(4-bromo-3-methylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665972

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-(methylamino)phenyl]methoxy]benzonitrile?
The IUPAC name of 3-[[2-chloro-4-(methylamino)phenyl]methoxy]benzonitrile (CID 67990848) is 3-[[2-chloro-4-(methylamino)phenyl]methoxy]benzonitrile.
What is the SMILES notation for 3-[[2-chloro-4-(methylamino)phenyl]methoxy]benzonitrile?
The canonical SMILES for 3-[[2-chloro-4-(methylamino)phenyl]methoxy]benzonitrile is CNc1ccc(COc2cccc(C#N)c2)c(Cl)c1.
What is the InChIKey of 3-[[2-chloro-4-(methylamino)phenyl]methoxy]benzonitrile?
The InChIKey is IOUJHKKLLOWQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O/c1-18-13-6-5-12(15(16)8-13)10-19-14-4-2-3-11(7-14)9-17/h2-8,18H,10H2,1H3.
What are the key properties of 3-[[2-chloro-4-(methylamino)phenyl]methoxy]benzonitrile?
3-[[2-chloro-4-(methylamino)phenyl]methoxy]benzonitrile has a molecular weight of 272.74 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-(methylamino)phenyl]methoxy]benzonitrile is sourced from PubChem (CID 67990848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).