3-[(5-chloro-4-methoxy-2-methylphenyl)methylamino]-2,2-dimethylpropanenitrile

C14H19ClN2O — CID 115234028

IUPAC3-[(5-chloro-4-methoxy-2-methylphenyl)methylamino]-2,2-dimethylpropanenitrile
SMILESCOc1cc(C)c(CNCC(C)(C)C#N)cc1Cl
InChIInChI=1S/C14H19ClN2O/c1-10-5-13(18-4)12(15)6-11(10)7-17-9-14(2,3)8-16/h5-6,17H,7,9H2,1-4H3
InChIKeyAOXPLLGVWUWFDD-UHFFFAOYSA-N
MW266.77 g/mol
LogP3.30
Rot. Bonds5

About 3-[(5-chloro-4-methoxy-2-methylphenyl)methylamino]-2,2-dimethylpropanenitrile

3-[(5-chloro-4-methoxy-2-methylphenyl)methylamino]-2,2-dimethylpropanenitrile (PubChem CID 115234028) has the molecular formula C14H19ClN2O and a molecular weight of 266.77 g/mol. Its IUPAC name is 3-[(5-chloro-4-methoxy-2-methylphenyl)methylamino]-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-[(5-chloro-4-methoxy-2-methylphenyl)methylamino]-2,2-dimethylpropanenitrile
PubChem CID115234028
Molecular FormulaC14H19ClN2O
Molecular Weight266.77 g/mol
Exact Mass266.12
IUPAC Name3-[(5-chloro-4-methoxy-2-methylphenyl)methylamino]-2,2-dimethylpropanenitrile
SMILESCOc1cc(C)c(CNCC(C)(C)C#N)cc1Cl
InChIInChI=1S/C14H19ClN2O/c1-10-5-13(18-4)12(15)6-11(10)7-17-9-14(2,3)8-16/h5-6,17H,7,9H2,1-4H3
InChIKeyAOXPLLGVWUWFDD-UHFFFAOYSA-N
XLogP3.30
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-N-methylmethanediamine
CID 89373836
2-[2-(5-chloro-4-methoxy-2-methylphenyl)ethylamino]acetonitrile
CID 115131221
2-N-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-2-methylpropane-1,2-diamine
CID 115131913
methyl 2-[(5-chloro-4-methoxy-2-methylphenyl)methylamino]acetate
CID 115232874
2-(5-chloro-4-methoxy-2-methylphenyl)-N-(cyanomethyl)acetamide
CID 82481590
N-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-2-oxoacetamide
CID 115166223
N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-2,2,2-trifluoroethanamine
CID 115257865
N-[[1-(aminomethyl)cyclopropyl]methyl]-1-(5-chloro-4-methoxy-2-methylphenyl)methanamine
CID 115244105
3-[[(5-chloro-4-methoxy-2-methylphenyl)methylamino]methyl]cyclobutan-1-amine
CID 115214074
1-chloro-5-(chloromethyl)-2-methoxy-4-methylbenzene
CID 82470035
2,2-dimethyl-3-[(2-methylphenyl)methylamino]propanenitrile
CID 104587184
1-(5-chloro-4-methoxy-2-methylphenyl)-N,N-dimethylmethanamine
CID 70849706

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-4-methoxy-2-methylphenyl)methylamino]-2,2-dimethylpropanenitrile?
The IUPAC name of 3-[(5-chloro-4-methoxy-2-methylphenyl)methylamino]-2,2-dimethylpropanenitrile (CID 115234028) is 3-[(5-chloro-4-methoxy-2-methylphenyl)methylamino]-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-[(5-chloro-4-methoxy-2-methylphenyl)methylamino]-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-[(5-chloro-4-methoxy-2-methylphenyl)methylamino]-2,2-dimethylpropanenitrile is COc1cc(C)c(CNCC(C)(C)C#N)cc1Cl.
What is the InChIKey of 3-[(5-chloro-4-methoxy-2-methylphenyl)methylamino]-2,2-dimethylpropanenitrile?
The InChIKey is AOXPLLGVWUWFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O/c1-10-5-13(18-4)12(15)6-11(10)7-17-9-14(2,3)8-16/h5-6,17H,7,9H2,1-4H3.
What are the key properties of 3-[(5-chloro-4-methoxy-2-methylphenyl)methylamino]-2,2-dimethylpropanenitrile?
3-[(5-chloro-4-methoxy-2-methylphenyl)methylamino]-2,2-dimethylpropanenitrile has a molecular weight of 266.77 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-4-methoxy-2-methylphenyl)methylamino]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 115234028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).