2-N-[(2-chlorophenyl)methyl]-1-N-methyl-3-(4-phenyltriazol-1-yl)propane-1,2-diamine

C19H22ClN5 — CID 162664341

IUPAC2-N-[(2-chlorophenyl)methyl]-1-N-methyl-3-(4-phenyltriazol-1-yl)propane-1,2-diamine
SMILESCNCC(Cn1cc(-c2ccccc2)nn1)NCc1ccccc1Cl
InChIInChI=1S/C19H22ClN5/c1-21-12-17(22-11-16-9-5-6-10-18(16)20)13-25-14-19(23-24-25)15-7-3-2-4-8-15/h2-10,14,17,21-22H,11-13H2,1H3
InChIKeySOYOCLFONOFVOF-UHFFFAOYSA-N
MW355.87 g/mol
LogP2.98
Rot. Bonds8

About 2-N-[(2-chlorophenyl)methyl]-1-N-methyl-3-(4-phenyltriazol-1-yl)propane-1,2-diamine

2-N-[(2-chlorophenyl)methyl]-1-N-methyl-3-(4-phenyltriazol-1-yl)propane-1,2-diamine (PubChem CID 162664341) has the molecular formula C19H22ClN5 and a molecular weight of 355.87 g/mol. Its IUPAC name is 2-N-[(2-chlorophenyl)methyl]-1-N-methyl-3-(4-phenyltriazol-1-yl)propane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(2-chlorophenyl)methyl]-1-N-methyl-3-(4-phenyltriazol-1-yl)propane-1,2-diamine
PubChem CID162664341
Molecular FormulaC19H22ClN5
Molecular Weight355.87 g/mol
Exact Mass355.16
IUPAC Name2-N-[(2-chlorophenyl)methyl]-1-N-methyl-3-(4-phenyltriazol-1-yl)propane-1,2-diamine
SMILESCNCC(Cn1cc(-c2ccccc2)nn1)NCc1ccccc1Cl
InChIInChI=1S/C19H22ClN5/c1-21-12-17(22-11-16-9-5-6-10-18(16)20)13-25-14-19(23-24-25)15-7-3-2-4-8-15/h2-10,14,17,21-22H,11-13H2,1H3
InChIKeySOYOCLFONOFVOF-UHFFFAOYSA-N
XLogP2.98
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(2-chlorophenyl)methyl]-1-N-methyl-3-(4-phenyltriazol-1-yl)propane-1,2-diamine?
The IUPAC name of 2-N-[(2-chlorophenyl)methyl]-1-N-methyl-3-(4-phenyltriazol-1-yl)propane-1,2-diamine (CID 162664341) is 2-N-[(2-chlorophenyl)methyl]-1-N-methyl-3-(4-phenyltriazol-1-yl)propane-1,2-diamine.
What is the SMILES notation for 2-N-[(2-chlorophenyl)methyl]-1-N-methyl-3-(4-phenyltriazol-1-yl)propane-1,2-diamine?
The canonical SMILES for 2-N-[(2-chlorophenyl)methyl]-1-N-methyl-3-(4-phenyltriazol-1-yl)propane-1,2-diamine is CNCC(Cn1cc(-c2ccccc2)nn1)NCc1ccccc1Cl.
What is the InChIKey of 2-N-[(2-chlorophenyl)methyl]-1-N-methyl-3-(4-phenyltriazol-1-yl)propane-1,2-diamine?
The InChIKey is SOYOCLFONOFVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5/c1-21-12-17(22-11-16-9-5-6-10-18(16)20)13-25-14-19(23-24-25)15-7-3-2-4-8-15/h2-10,14,17,21-22H,11-13H2,1H3.
What are the key properties of 2-N-[(2-chlorophenyl)methyl]-1-N-methyl-3-(4-phenyltriazol-1-yl)propane-1,2-diamine?
2-N-[(2-chlorophenyl)methyl]-1-N-methyl-3-(4-phenyltriazol-1-yl)propane-1,2-diamine has a molecular weight of 355.87 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2-chlorophenyl)methyl]-1-N-methyl-3-(4-phenyltriazol-1-yl)propane-1,2-diamine is sourced from PubChem (CID 162664341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).