N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine

C17H26N4 — CID 75377977

IUPACN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine
SMILESCC(C)C(NCC1CC2C=CC1C2)c1nnc2n1CCC2
InChIInChI=1S/C17H26N4/c1-11(2)16(17-20-19-15-4-3-7-21(15)17)18-10-14-9-12-5-6-13(14)8-12/h5-6,11-14,16,18H,3-4,7-10H2,1-2H3
InChIKeyMCJNKSXKPUOTGY-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.72
Rot. Bonds5

About N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine (PubChem CID 75377977) has the molecular formula C17H26N4 and a molecular weight of 286.42 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine
PubChem CID75377977
Molecular FormulaC17H26N4
Molecular Weight286.42 g/mol
Exact Mass286.22
IUPAC NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine
SMILESCC(C)C(NCC1CC2C=CC1C2)c1nnc2n1CCC2
InChIInChI=1S/C17H26N4/c1-11(2)16(17-20-19-15-4-3-7-21(15)17)18-10-14-9-12-5-6-13(14)8-12/h5-6,11-14,16,18H,3-4,7-10H2,1-2H3
InChIKeyMCJNKSXKPUOTGY-UHFFFAOYSA-N
XLogP2.72
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine?
The IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine (CID 75377977) is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine.
What is the SMILES notation for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine?
The canonical SMILES for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine is CC(C)C(NCC1CC2C=CC1C2)c1nnc2n1CCC2.
What is the InChIKey of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine?
The InChIKey is MCJNKSXKPUOTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4/c1-11(2)16(17-20-19-15-4-3-7-21(15)17)18-10-14-9-12-5-6-13(14)8-12/h5-6,11-14,16,18H,3-4,7-10H2,1-2H3.
What are the key properties of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine?
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine has a molecular weight of 286.42 g/mol, XLogP of 2.72, 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)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine is sourced from PubChem (CID 75377977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).