2-dimethylphosphoryl-4-(2-propan-2-yltriazol-4-yl)aniline

C13H19N4OP — CID 166504221

IUPAC2-dimethylphosphoryl-4-(2-propan-2-yltriazol-4-yl)aniline
SMILESCC(C)n1ncc(-c2ccc(N)c(P(C)(C)=O)c2)n1
InChIInChI=1S/C13H19N4OP/c1-9(2)17-15-8-12(16-17)10-5-6-11(14)13(7-10)19(3,4)18/h5-9H,14H2,1-4H3
InChIKeyBGBOSEXQKUUGCK-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.36
Rot. Bonds3

About 2-dimethylphosphoryl-4-(2-propan-2-yltriazol-4-yl)aniline

2-dimethylphosphoryl-4-(2-propan-2-yltriazol-4-yl)aniline (PubChem CID 166504221) has the molecular formula C13H19N4OP and a molecular weight of 278.30 g/mol. Its IUPAC name is 2-dimethylphosphoryl-4-(2-propan-2-yltriazol-4-yl)aniline.

Molecular Properties

Compound Name2-dimethylphosphoryl-4-(2-propan-2-yltriazol-4-yl)aniline
PubChem CID166504221
Molecular FormulaC13H19N4OP
Molecular Weight278.30 g/mol
Exact Mass278.13
IUPAC Name2-dimethylphosphoryl-4-(2-propan-2-yltriazol-4-yl)aniline
SMILESCC(C)n1ncc(-c2ccc(N)c(P(C)(C)=O)c2)n1
InChIInChI=1S/C13H19N4OP/c1-9(2)17-15-8-12(16-17)10-5-6-11(14)13(7-10)19(3,4)18/h5-9H,14H2,1-4H3
InChIKeyBGBOSEXQKUUGCK-UHFFFAOYSA-N
XLogP2.36
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-dimethylphosphoryl-4-(2-propan-2-yltriazol-4-yl)aniline?
The IUPAC name of 2-dimethylphosphoryl-4-(2-propan-2-yltriazol-4-yl)aniline (CID 166504221) is 2-dimethylphosphoryl-4-(2-propan-2-yltriazol-4-yl)aniline.
What is the SMILES notation for 2-dimethylphosphoryl-4-(2-propan-2-yltriazol-4-yl)aniline?
The canonical SMILES for 2-dimethylphosphoryl-4-(2-propan-2-yltriazol-4-yl)aniline is CC(C)n1ncc(-c2ccc(N)c(P(C)(C)=O)c2)n1.
What is the InChIKey of 2-dimethylphosphoryl-4-(2-propan-2-yltriazol-4-yl)aniline?
The InChIKey is BGBOSEXQKUUGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N4OP/c1-9(2)17-15-8-12(16-17)10-5-6-11(14)13(7-10)19(3,4)18/h5-9H,14H2,1-4H3.
What are the key properties of 2-dimethylphosphoryl-4-(2-propan-2-yltriazol-4-yl)aniline?
2-dimethylphosphoryl-4-(2-propan-2-yltriazol-4-yl)aniline has a molecular weight of 278.30 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dimethylphosphoryl-4-(2-propan-2-yltriazol-4-yl)aniline is sourced from PubChem (CID 166504221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).