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

C14H22N4 — CID 43783889

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
SMILESCC(NC(C)C1CC2C=CC1C2)c1nncn1C
InChIInChI=1S/C14H22N4/c1-9(13-7-11-4-5-12(13)6-11)16-10(2)14-17-15-8-18(14)3/h4-5,8-13,16H,6-7H2,1-3H3
InChIKeyXARUATLAOWPLEY-UHFFFAOYSA-N
MW246.36 g/mol
LogP2.07
Rot. Bonds4

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

1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine (PubChem CID 43783889) has the molecular formula C14H22N4 and a molecular weight of 246.36 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
PubChem CID43783889
Molecular FormulaC14H22N4
Molecular Weight246.36 g/mol
Exact Mass246.18
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
SMILESCC(NC(C)C1CC2C=CC1C2)c1nncn1C
InChIInChI=1S/C14H22N4/c1-9(13-7-11-4-5-12(13)6-11)16-10(2)14-17-15-8-18(14)3/h4-5,8-13,16H,6-7H2,1-3H3
InChIKeyXARUATLAOWPLEY-UHFFFAOYSA-N
XLogP2.07
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 52.07
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

3-[(E)-2,3-dimethyl-4-pyrrolidin-2-ylbut-1-enyl]-4-methyl-1,2,4-triazole;ethane
CID 143782084
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-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 43783874
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine
CID 43783876
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
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
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 60978475
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
CID 60978479
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 61003876

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine (CID 43783889) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine is CC(NC(C)C1CC2C=CC1C2)c1nncn1C.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine?
The InChIKey is XARUATLAOWPLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4/c1-9(13-7-11-4-5-12(13)6-11)16-10(2)14-17-15-8-18(14)3/h4-5,8-13,16H,6-7H2,1-3H3.
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine?
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine has a molecular weight of 246.36 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine is sourced from PubChem (CID 43783889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).