3-[4-(2-aminoethyl)triazol-1-yl]-2,2-dimethyl-N-phenylpropanamide

C15H21N5O — CID 116641892

IUPAC3-[4-(2-aminoethyl)triazol-1-yl]-2,2-dimethyl-N-phenylpropanamide
SMILESCC(C)(Cn1cc(CCN)nn1)C(=O)Nc1ccccc1
InChIInChI=1S/C15H21N5O/c1-15(2,11-20-10-13(8-9-16)18-19-20)14(21)17-12-6-4-3-5-7-12/h3-7,10H,8-9,11,16H2,1-2H3,(H,17,21)
InChIKeySVJUDRXTGZEVKA-UHFFFAOYSA-N
MW287.37 g/mol
LogP1.44
Rot. Bonds6

About 3-[4-(2-aminoethyl)triazol-1-yl]-2,2-dimethyl-N-phenylpropanamide

3-[4-(2-aminoethyl)triazol-1-yl]-2,2-dimethyl-N-phenylpropanamide (PubChem CID 116641892) has the molecular formula C15H21N5O and a molecular weight of 287.37 g/mol. Its IUPAC name is 3-[4-(2-aminoethyl)triazol-1-yl]-2,2-dimethyl-N-phenylpropanamide.

Molecular Properties

Compound Name3-[4-(2-aminoethyl)triazol-1-yl]-2,2-dimethyl-N-phenylpropanamide
PubChem CID116641892
Molecular FormulaC15H21N5O
Molecular Weight287.37 g/mol
Exact Mass287.17
IUPAC Name3-[4-(2-aminoethyl)triazol-1-yl]-2,2-dimethyl-N-phenylpropanamide
SMILESCC(C)(Cn1cc(CCN)nn1)C(=O)Nc1ccccc1
InChIInChI=1S/C15H21N5O/c1-15(2,11-20-10-13(8-9-16)18-19-20)14(21)17-12-6-4-3-5-7-12/h3-7,10H,8-9,11,16H2,1-2H3,(H,17,21)
InChIKeySVJUDRXTGZEVKA-UHFFFAOYSA-N
XLogP1.44
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminoethyl)triazol-1-yl]-2,2-dimethyl-N-phenylpropanamide?
The IUPAC name of 3-[4-(2-aminoethyl)triazol-1-yl]-2,2-dimethyl-N-phenylpropanamide (CID 116641892) is 3-[4-(2-aminoethyl)triazol-1-yl]-2,2-dimethyl-N-phenylpropanamide.
What is the SMILES notation for 3-[4-(2-aminoethyl)triazol-1-yl]-2,2-dimethyl-N-phenylpropanamide?
The canonical SMILES for 3-[4-(2-aminoethyl)triazol-1-yl]-2,2-dimethyl-N-phenylpropanamide is CC(C)(Cn1cc(CCN)nn1)C(=O)Nc1ccccc1.
What is the InChIKey of 3-[4-(2-aminoethyl)triazol-1-yl]-2,2-dimethyl-N-phenylpropanamide?
The InChIKey is SVJUDRXTGZEVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O/c1-15(2,11-20-10-13(8-9-16)18-19-20)14(21)17-12-6-4-3-5-7-12/h3-7,10H,8-9,11,16H2,1-2H3,(H,17,21).
What are the key properties of 3-[4-(2-aminoethyl)triazol-1-yl]-2,2-dimethyl-N-phenylpropanamide?
3-[4-(2-aminoethyl)triazol-1-yl]-2,2-dimethyl-N-phenylpropanamide has a molecular weight of 287.37 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminoethyl)triazol-1-yl]-2,2-dimethyl-N-phenylpropanamide is sourced from PubChem (CID 116641892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).