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

C17H17ClN2O — CID 102664142

IUPAC3-chloro-4-[[[2-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile
SMILESCOCc1ccccc1CNCc1ccc(C#N)cc1Cl
InChIInChI=1S/C17H17ClN2O/c1-21-12-16-5-3-2-4-14(16)10-20-11-15-7-6-13(9-19)8-17(15)18/h2-8,20H,10-12H2,1H3
InChIKeyLDFACBBVAMRJMF-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.65
Rot. Bonds6

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

3-chloro-4-[[[2-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile (PubChem CID 102664142) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is 3-chloro-4-[[[2-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[[2-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile
PubChem CID102664142
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name3-chloro-4-[[[2-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile
SMILESCOCc1ccccc1CNCc1ccc(C#N)cc1Cl
InChIInChI=1S/C17H17ClN2O/c1-21-12-16-5-3-2-4-14(16)10-20-11-15-7-6-13(9-19)8-17(15)18/h2-8,20H,10-12H2,1H3
InChIKeyLDFACBBVAMRJMF-UHFFFAOYSA-N
XLogP3.65
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[[(2-chlorophenyl)methylamino]methyl]benzonitrile
CID 102663839
3-fluoro-4-[[[2-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile
CID 60924442
3-[[[2-(methoxymethyl)phenyl]methylamino]methyl]pyridine-2-carbonitrile
CID 62895390
2-chloro-6-[[2-(methoxymethyl)phenyl]methylamino]pyridine-4-carbonitrile
CID 106192881
1-(3,4-dichlorophenyl)-N-[[2-(methoxymethyl)phenyl]methyl]methanamine
CID 60744348
1-(4-chloro-2-methylphenyl)-N-[[2-(methoxymethyl)phenyl]methyl]methanamine
CID 104853900
3-chloro-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 102664562
3-chloro-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile
CID 102664945
3-chloro-4-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile
CID 114125536
3-chloro-4-(phenoxymethyl)benzonitrile
CID 102665790
1-(3-chlorophenyl)-N-[[2-(methoxymethyl)phenyl]methyl]methanamine
CID 60744302
3-chloro-4-[[2-(3-methylphenyl)ethylamino]methyl]benzonitrile
CID 102664430

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[[2-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[[[2-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile (CID 102664142) is 3-chloro-4-[[[2-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[[2-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[[[2-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile is COCc1ccccc1CNCc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[[[2-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile?
The InChIKey is LDFACBBVAMRJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O/c1-21-12-16-5-3-2-4-14(16)10-20-11-15-7-6-13(9-19)8-17(15)18/h2-8,20H,10-12H2,1H3.
What are the key properties of 3-chloro-4-[[[2-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile?
3-chloro-4-[[[2-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile has a molecular weight of 300.79 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[[2-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile is sourced from PubChem (CID 102664142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).