N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine

C13H20N4 — CID 64517412

IUPACN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESC1=CC2CC1CC2CNCCCc1ncn[nH]1
InChIInChI=1S/C13H20N4/c1(2-13-15-9-16-17-13)5-14-8-12-7-10-3-4-11(12)6-10/h3-4,9-12,14H,1-2,5-8H2,(H,15,16,17)
InChIKeyIJYNKUJKJAWYSY-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.54
Rot. Bonds6

About N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine (PubChem CID 64517412) 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)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
PubChem CID64517412
Molecular FormulaC13H20N4
Molecular Weight232.33 g/mol
Exact Mass232.17
IUPAC NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESC1=CC2CC1CC2CNCCCc1ncn[nH]1
InChIInChI=1S/C13H20N4/c1(2-13-15-9-16-17-13)5-14-8-12-7-10-3-4-11(12)6-10/h3-4,9-12,14H,1-2,5-8H2,(H,15,16,17)
InChIKeyIJYNKUJKJAWYSY-UHFFFAOYSA-N
XLogP1.54
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine (CID 64517412) is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine.
What is the SMILES notation for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The canonical SMILES for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine is C1=CC2CC1CC2CNCCCc1ncn[nH]1.
What is the InChIKey of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The InChIKey is IJYNKUJKJAWYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4/c1(2-13-15-9-16-17-13)5-14-8-12-7-10-3-4-11(12)6-10/h3-4,9-12,14H,1-2,5-8H2,(H,15,16,17).
What are the key properties of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine has a molecular weight of 232.33 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine is sourced from PubChem (CID 64517412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).