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

C13H20N4 — CID 43783874

IUPACN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCC(NCC1CC2C=CC1C2)c1nncn1C
InChIInChI=1S/C13H20N4/c1-9(13-16-15-8-17(13)2)14-7-12-6-10-3-4-11(12)5-10/h3-4,8-12,14H,5-7H2,1-2H3
InChIKeyHOUPEPQGVXUROM-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.68
Rot. Bonds4

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

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 43783874) 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)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID43783874
Molecular FormulaC13H20N4
Molecular Weight232.33 g/mol
Exact Mass232.17
IUPAC NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCC(NCC1CC2C=CC1C2)c1nncn1C
InChIInChI=1S/C13H20N4/c1-9(13-16-15-8-17(13)2)14-7-12-6-10-3-4-11(12)5-10/h3-4,8-12,14H,5-7H2,1-2H3
InChIKeyHOUPEPQGVXUROM-UHFFFAOYSA-N
XLogP1.68
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,3R,4S)-3-methyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-12-yl)cyclopentan-1-amine
CID 137466165
(5E)-N,4-dimethyl-5-[(4-methyl-1,2,4-triazol-3-yl)methylidene]heptan-2-amine
CID 143782091
12-[(1S,2R)-2-ethylcyclopentyl]-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene
CID 164094719
N-(cyclohex-3-en-1-ylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 43702877
N-(cyclohex-3-en-1-ylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine
CID 43748037
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine
CID 43783876
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
CID 43783889
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
CID 43791290
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine
CID 43791501
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine
CID 43791503
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]ethanamine
CID 43791507
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 54895807

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine (CID 43783874) is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine is CC(NCC1CC2C=CC1C2)c1nncn1C.
What is the InChIKey of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is HOUPEPQGVXUROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4/c1-9(13-16-15-8-17(13)2)14-7-12-6-10-3-4-11(12)5-10/h3-4,8-12,14H,5-7H2,1-2H3.
What are the key properties of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 232.33 g/mol, XLogP of 1.68, 4 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-(4-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 43783874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).