3-amino-3-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2,2-dimethylpropanenitrile

C14H19ClN2O — CID 116940407

IUPAC3-amino-3-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2,2-dimethylpropanenitrile
SMILESCOc1cc(C)c(Cl)c(C)c1C(N)C(C)(C)C#N
InChIInChI=1S/C14H19ClN2O/c1-8-6-10(18-5)11(9(2)12(8)15)13(17)14(3,4)7-16/h6,13H,17H2,1-5H3
InChIKeyWYLDYIZKAWUSJF-UHFFFAOYSA-N
MW266.77 g/mol
LogP3.52
Rot. Bonds3

About 3-amino-3-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2,2-dimethylpropanenitrile

3-amino-3-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2,2-dimethylpropanenitrile (PubChem CID 116940407) has the molecular formula C14H19ClN2O and a molecular weight of 266.77 g/mol. Its IUPAC name is 3-amino-3-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-amino-3-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2,2-dimethylpropanenitrile
PubChem CID116940407
Molecular FormulaC14H19ClN2O
Molecular Weight266.77 g/mol
Exact Mass266.12
IUPAC Name3-amino-3-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2,2-dimethylpropanenitrile
SMILESCOc1cc(C)c(Cl)c(C)c1C(N)C(C)(C)C#N
InChIInChI=1S/C14H19ClN2O/c1-8-6-10(18-5)11(9(2)12(8)15)13(17)14(3,4)7-16/h6,13H,17H2,1-5H3
InChIKeyWYLDYIZKAWUSJF-UHFFFAOYSA-N
XLogP3.52
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-1-(3-chloro-6-methoxy-2,4-dimethylphenyl)ethanamine
CID 116937561
2-chloro-1-(3-chloro-6-methoxy-2,4-dimethylphenyl)-N-methylethanamine
CID 116952629
3-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2-methylbutanethioamide
CID 83938124
(3-chloro-6-methoxy-2,4-dimethylphenyl)-pyrrolidin-3-ylmethanamine
CID 116935553
2-(3-chloro-6-methoxy-2,4-dimethylphenyl)propanehydrazide
CID 116843880
1-(3-chloro-6-methoxy-2,4-dimethylphenyl)propane-1,3-diol
CID 82294523
1-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2-(methylamino)propan-1-ol
CID 82300220
3-amino-3-(5-bromo-2-methoxyphenyl)-2,2-dimethylpropanenitrile
CID 116940373
3-amino-3-(2,5-dimethoxyphenyl)-2,2-dimethylpropanenitrile
CID 116940352
2-amino-2-(4-methoxy-2,3,6-trimethylphenyl)acetonitrile
CID 116851070
3-amino-3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethylpropanenitrile
CID 116940362
2-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2-(methylamino)acetic acid
CID 82483238

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2,2-dimethylpropanenitrile?
The IUPAC name of 3-amino-3-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2,2-dimethylpropanenitrile (CID 116940407) is 3-amino-3-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-amino-3-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-amino-3-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2,2-dimethylpropanenitrile is COc1cc(C)c(Cl)c(C)c1C(N)C(C)(C)C#N.
What is the InChIKey of 3-amino-3-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2,2-dimethylpropanenitrile?
The InChIKey is WYLDYIZKAWUSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O/c1-8-6-10(18-5)11(9(2)12(8)15)13(17)14(3,4)7-16/h6,13H,17H2,1-5H3.
What are the key properties of 3-amino-3-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2,2-dimethylpropanenitrile?
3-amino-3-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2,2-dimethylpropanenitrile has a molecular weight of 266.77 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2,2-dimethylpropanenitrile is sourced from PubChem (CID 116940407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).