2-[(2,5-dichloro-4-methoxyphenyl)methyl-methylamino]acetonitrile

C11H12Cl2N2O — CID 75482847

IUPAC2-[(2,5-dichloro-4-methoxyphenyl)methyl-methylamino]acetonitrile
SMILESCOc1cc(Cl)c(CN(C)CC#N)cc1Cl
InChIInChI=1S/C11H12Cl2N2O/c1-15(4-3-14)7-8-5-10(13)11(16-2)6-9(8)12/h5-6H,4,7H2,1-2H3
InChIKeyZZGJFOKMSSPEIW-UHFFFAOYSA-N
MW259.14 g/mol
LogP2.96
Rot. Bonds4

About 2-[(2,5-dichloro-4-methoxyphenyl)methyl-methylamino]acetonitrile

2-[(2,5-dichloro-4-methoxyphenyl)methyl-methylamino]acetonitrile (PubChem CID 75482847) has the molecular formula C11H12Cl2N2O and a molecular weight of 259.14 g/mol. Its IUPAC name is 2-[(2,5-dichloro-4-methoxyphenyl)methyl-methylamino]acetonitrile.

Molecular Properties

Compound Name2-[(2,5-dichloro-4-methoxyphenyl)methyl-methylamino]acetonitrile
PubChem CID75482847
Molecular FormulaC11H12Cl2N2O
Molecular Weight259.14 g/mol
Exact Mass258.03
IUPAC Name2-[(2,5-dichloro-4-methoxyphenyl)methyl-methylamino]acetonitrile
SMILESCOc1cc(Cl)c(CN(C)CC#N)cc1Cl
InChIInChI=1S/C11H12Cl2N2O/c1-15(4-3-14)7-8-5-10(13)11(16-2)6-9(8)12/h5-6H,4,7H2,1-2H3
InChIKeyZZGJFOKMSSPEIW-UHFFFAOYSA-N
XLogP2.96
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.14
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-[(2-chloro-4-methoxyphenyl)methyl-methylamino]acetonitrile
CID 115131113
2-[(2,5-dichloro-4-methoxyphenyl)methyl-methylamino]acetaldehyde
CID 115223086
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]acetonitrile
CID 115131065
4-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]butanenitrile
CID 115231812
2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl-methylamino]acetonitrile
CID 115131167
3-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]propanenitrile
CID 115230970
1-cyano-N-(2,5-dichloro-4-methoxyphenyl)-N-methylformamide
CID 115172025
2-(4-chloro-2,5-dimethoxyanilino)acetonitrile
CID 28572786
1-(5-chloro-4-methoxy-2-methylphenyl)-N,N-dimethylmethanamine
CID 70849706
2-(2,5-dichloro-4-methoxyphenyl)acetic acid
CID 5202225
2-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]acetic acid
CID 82483229
2-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]acetamide
CID 115259987

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dichloro-4-methoxyphenyl)methyl-methylamino]acetonitrile?
The IUPAC name of 2-[(2,5-dichloro-4-methoxyphenyl)methyl-methylamino]acetonitrile (CID 75482847) is 2-[(2,5-dichloro-4-methoxyphenyl)methyl-methylamino]acetonitrile.
What is the SMILES notation for 2-[(2,5-dichloro-4-methoxyphenyl)methyl-methylamino]acetonitrile?
The canonical SMILES for 2-[(2,5-dichloro-4-methoxyphenyl)methyl-methylamino]acetonitrile is COc1cc(Cl)c(CN(C)CC#N)cc1Cl.
What is the InChIKey of 2-[(2,5-dichloro-4-methoxyphenyl)methyl-methylamino]acetonitrile?
The InChIKey is ZZGJFOKMSSPEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2O/c1-15(4-3-14)7-8-5-10(13)11(16-2)6-9(8)12/h5-6H,4,7H2,1-2H3.
What are the key properties of 2-[(2,5-dichloro-4-methoxyphenyl)methyl-methylamino]acetonitrile?
2-[(2,5-dichloro-4-methoxyphenyl)methyl-methylamino]acetonitrile has a molecular weight of 259.14 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dichloro-4-methoxyphenyl)methyl-methylamino]acetonitrile is sourced from PubChem (CID 75482847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).