N-methyl-N-[2-(1-phenyl-5-propyltriazol-4-yl)ethyl]prop-2-yn-1-amine

C17H22N4 — CID 155550746

IUPACN-methyl-N-[2-(1-phenyl-5-propyltriazol-4-yl)ethyl]prop-2-yn-1-amine
SMILESC#CCN(C)CCc1nnn(-c2ccccc2)c1CCC
InChIInChI=1S/C17H22N4/c1-4-9-17-16(12-14-20(3)13-5-2)18-19-21(17)15-10-7-6-8-11-15/h2,6-8,10-11H,4,9,12-14H2,1,3H3
InChIKeyHSDOXWRIDAKCHI-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.33
Rot. Bonds7

About N-methyl-N-[2-(1-phenyl-5-propyltriazol-4-yl)ethyl]prop-2-yn-1-amine

N-methyl-N-[2-(1-phenyl-5-propyltriazol-4-yl)ethyl]prop-2-yn-1-amine (PubChem CID 155550746) has the molecular formula C17H22N4 and a molecular weight of 282.39 g/mol. Its IUPAC name is N-methyl-N-[2-(1-phenyl-5-propyltriazol-4-yl)ethyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-methyl-N-[2-(1-phenyl-5-propyltriazol-4-yl)ethyl]prop-2-yn-1-amine
PubChem CID155550746
Molecular FormulaC17H22N4
Molecular Weight282.39 g/mol
Exact Mass282.18
IUPAC NameN-methyl-N-[2-(1-phenyl-5-propyltriazol-4-yl)ethyl]prop-2-yn-1-amine
SMILESC#CCN(C)CCc1nnn(-c2ccccc2)c1CCC
InChIInChI=1S/C17H22N4/c1-4-9-17-16(12-14-20(3)13-5-2)18-19-21(17)15-10-7-6-8-11-15/h2,6-8,10-11H,4,9,12-14H2,1,3H3
InChIKeyHSDOXWRIDAKCHI-UHFFFAOYSA-N
XLogP2.33
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(1-phenyl-5-propyltriazol-4-yl)ethyl]prop-2-yn-1-amine?
The IUPAC name of N-methyl-N-[2-(1-phenyl-5-propyltriazol-4-yl)ethyl]prop-2-yn-1-amine (CID 155550746) is N-methyl-N-[2-(1-phenyl-5-propyltriazol-4-yl)ethyl]prop-2-yn-1-amine.
What is the SMILES notation for N-methyl-N-[2-(1-phenyl-5-propyltriazol-4-yl)ethyl]prop-2-yn-1-amine?
The canonical SMILES for N-methyl-N-[2-(1-phenyl-5-propyltriazol-4-yl)ethyl]prop-2-yn-1-amine is C#CCN(C)CCc1nnn(-c2ccccc2)c1CCC.
What is the InChIKey of N-methyl-N-[2-(1-phenyl-5-propyltriazol-4-yl)ethyl]prop-2-yn-1-amine?
The InChIKey is HSDOXWRIDAKCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4/c1-4-9-17-16(12-14-20(3)13-5-2)18-19-21(17)15-10-7-6-8-11-15/h2,6-8,10-11H,4,9,12-14H2,1,3H3.
What are the key properties of N-methyl-N-[2-(1-phenyl-5-propyltriazol-4-yl)ethyl]prop-2-yn-1-amine?
N-methyl-N-[2-(1-phenyl-5-propyltriazol-4-yl)ethyl]prop-2-yn-1-amine has a molecular weight of 282.39 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(1-phenyl-5-propyltriazol-4-yl)ethyl]prop-2-yn-1-amine is sourced from PubChem (CID 155550746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).