N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine

C13H20N4 — CID 63332408

IUPACN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCn1cnnc1CCNCC1CC2C=CC1C2
InChIInChI=1S/C13H20N4/c1-17-9-15-16-13(17)4-5-14-8-12-7-10-2-3-11(12)6-10/h2-3,9-12,14H,4-8H2,1H3
InChIKeyJDCGGBHAJKZWSX-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.16
Rot. Bonds5

About N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 63332408) has the molecular formula C13H20N4 and a molecular weight of 232.33 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID63332408
Molecular FormulaC13H20N4
Molecular Weight232.33 g/mol
Exact Mass232.17
IUPAC NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCn1cnnc1CCNCC1CC2C=CC1C2
InChIInChI=1S/C13H20N4/c1-17-9-15-16-13(17)4-5-14-8-12-7-10-2-3-11(12)6-10/h2-3,9-12,14H,4-8H2,1H3
InChIKeyJDCGGBHAJKZWSX-UHFFFAOYSA-N
XLogP1.16
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine (CID 63332408) is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine is Cn1cnnc1CCNCC1CC2C=CC1C2.
What is the InChIKey of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is JDCGGBHAJKZWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4/c1-17-9-15-16-13(17)4-5-14-8-12-7-10-2-3-11(12)6-10/h2-3,9-12,14H,4-8H2,1H3.
What are the key properties of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 232.33 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 63332408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).