N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine

C14H24N4 — CID 103276787

IUPACN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCC1=CC(C)CC(CNCCc2nncn2C)C1
InChIInChI=1S/C14H24N4/c1-11-6-12(2)8-13(7-11)9-15-5-4-14-17-16-10-18(14)3/h6,10-11,13,15H,4-5,7-9H2,1-3H3
InChIKeyGJRFVPCPAVBEFU-UHFFFAOYSA-N
MW248.37 g/mol
LogP1.94
Rot. Bonds5

About N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine

N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 103276787) has the molecular formula C14H24N4 and a molecular weight of 248.37 g/mol. Its IUPAC name is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID103276787
Molecular FormulaC14H24N4
Molecular Weight248.37 g/mol
Exact Mass248.20
IUPAC NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCC1=CC(C)CC(CNCCc2nncn2C)C1
InChIInChI=1S/C14H24N4/c1-11-6-12(2)8-13(7-11)9-15-5-4-14-17-16-10-18(14)3/h6,10-11,13,15H,4-5,7-9H2,1-3H3
InChIKeyGJRFVPCPAVBEFU-UHFFFAOYSA-N
XLogP1.94
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 51.94
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'}

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Related Compounds

6-Piperidin-4-yl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyridine
CID 123340745
4-[3-(1-Methyl-1,2,4-triazol-3-yl)but-3-enyl]piperidine
CID 135259110
3-[(E)-2,3-dimethyl-4-pyrrolidin-2-ylbut-1-enyl]-4-methyl-1,2,4-triazole;ethane
CID 143782084
(5E)-N,4-dimethyl-5-[(4-methyl-1,2,4-triazol-3-yl)methylidene]heptan-2-amine
CID 143782091
4-[4-(1-Methyl-1,2,4-triazol-3-yl)but-1-en-2-yl]piperidine
CID 146412189
3-[Cyclopentyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexa-1,3-dien-1-amine
CID 178119396
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
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-(cyclohexen-1-yl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 51083394
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-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine (CID 103276787) is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine is CC1=CC(C)CC(CNCCc2nncn2C)C1.
What is the InChIKey of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is GJRFVPCPAVBEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4/c1-11-6-12(2)8-13(7-11)9-15-5-4-14-17-16-10-18(14)3/h6,10-11,13,15H,4-5,7-9H2,1-3H3.
What are the key properties of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 248.37 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 103276787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).