2-N-benzyl-1-N-ethyl-3-(4-phenyltriazol-1-yl)propane-1,2-diamine

C20H25N5 — CID 162664271

IUPAC2-N-benzyl-1-N-ethyl-3-(4-phenyltriazol-1-yl)propane-1,2-diamine
SMILESCCNCC(Cn1cc(-c2ccccc2)nn1)NCc1ccccc1
InChIInChI=1S/C20H25N5/c1-2-21-14-19(22-13-17-9-5-3-6-10-17)15-25-16-20(23-24-25)18-11-7-4-8-12-18/h3-12,16,19,21-22H,2,13-15H2,1H3
InChIKeyDTEWYLDUWZZAMP-UHFFFAOYSA-N
MW335.46 g/mol
LogP2.71
Rot. Bonds9

About 2-N-benzyl-1-N-ethyl-3-(4-phenyltriazol-1-yl)propane-1,2-diamine

2-N-benzyl-1-N-ethyl-3-(4-phenyltriazol-1-yl)propane-1,2-diamine (PubChem CID 162664271) has the molecular formula C20H25N5 and a molecular weight of 335.46 g/mol. Its IUPAC name is 2-N-benzyl-1-N-ethyl-3-(4-phenyltriazol-1-yl)propane-1,2-diamine.

Molecular Properties

Compound Name2-N-benzyl-1-N-ethyl-3-(4-phenyltriazol-1-yl)propane-1,2-diamine
PubChem CID162664271
Molecular FormulaC20H25N5
Molecular Weight335.46 g/mol
Exact Mass335.21
IUPAC Name2-N-benzyl-1-N-ethyl-3-(4-phenyltriazol-1-yl)propane-1,2-diamine
SMILESCCNCC(Cn1cc(-c2ccccc2)nn1)NCc1ccccc1
InChIInChI=1S/C20H25N5/c1-2-21-14-19(22-13-17-9-5-3-6-10-17)15-25-16-20(23-24-25)18-11-7-4-8-12-18/h3-12,16,19,21-22H,2,13-15H2,1H3
InChIKeyDTEWYLDUWZZAMP-UHFFFAOYSA-N
XLogP2.71
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.46
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-1-N-ethyl-3-(4-phenyltriazol-1-yl)propane-1,2-diamine?
The IUPAC name of 2-N-benzyl-1-N-ethyl-3-(4-phenyltriazol-1-yl)propane-1,2-diamine (CID 162664271) is 2-N-benzyl-1-N-ethyl-3-(4-phenyltriazol-1-yl)propane-1,2-diamine.
What is the SMILES notation for 2-N-benzyl-1-N-ethyl-3-(4-phenyltriazol-1-yl)propane-1,2-diamine?
The canonical SMILES for 2-N-benzyl-1-N-ethyl-3-(4-phenyltriazol-1-yl)propane-1,2-diamine is CCNCC(Cn1cc(-c2ccccc2)nn1)NCc1ccccc1.
What is the InChIKey of 2-N-benzyl-1-N-ethyl-3-(4-phenyltriazol-1-yl)propane-1,2-diamine?
The InChIKey is DTEWYLDUWZZAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5/c1-2-21-14-19(22-13-17-9-5-3-6-10-17)15-25-16-20(23-24-25)18-11-7-4-8-12-18/h3-12,16,19,21-22H,2,13-15H2,1H3.
What are the key properties of 2-N-benzyl-1-N-ethyl-3-(4-phenyltriazol-1-yl)propane-1,2-diamine?
2-N-benzyl-1-N-ethyl-3-(4-phenyltriazol-1-yl)propane-1,2-diamine has a molecular weight of 335.46 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-1-N-ethyl-3-(4-phenyltriazol-1-yl)propane-1,2-diamine is sourced from PubChem (CID 162664271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).