1-(2,6-dimethylcyclohex-2-en-1-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine

C13H22N4 — CID 131963483

IUPAC1-(2,6-dimethylcyclohex-2-en-1-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCC1=CCCC(C)C1CNCc1ncn(C)n1
InChIInChI=1S/C13H22N4/c1-10-5-4-6-11(2)12(10)7-14-8-13-15-9-17(3)16-13/h5,9,11-12,14H,4,6-8H2,1-3H3
InChIKeyHTRPJPOLDFTKNI-UHFFFAOYSA-N
MW234.35 g/mol
LogP1.90
Rot. Bonds4

About 1-(2,6-dimethylcyclohex-2-en-1-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine

1-(2,6-dimethylcyclohex-2-en-1-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine (PubChem CID 131963483) has the molecular formula C13H22N4 and a molecular weight of 234.35 g/mol. Its IUPAC name is 1-(2,6-dimethylcyclohex-2-en-1-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2,6-dimethylcyclohex-2-en-1-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
PubChem CID131963483
Molecular FormulaC13H22N4
Molecular Weight234.35 g/mol
Exact Mass234.18
IUPAC Name1-(2,6-dimethylcyclohex-2-en-1-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCC1=CCCC(C)C1CNCc1ncn(C)n1
InChIInChI=1S/C13H22N4/c1-10-5-4-6-11(2)12(10)7-14-8-13-15-9-17(3)16-13/h5,9,11-12,14H,4,6-8H2,1-3H3
InChIKeyHTRPJPOLDFTKNI-UHFFFAOYSA-N
XLogP1.90
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylcyclohex-2-en-1-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
The IUPAC name of 1-(2,6-dimethylcyclohex-2-en-1-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine (CID 131963483) is 1-(2,6-dimethylcyclohex-2-en-1-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine.
What is the SMILES notation for 1-(2,6-dimethylcyclohex-2-en-1-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
The canonical SMILES for 1-(2,6-dimethylcyclohex-2-en-1-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine is CC1=CCCC(C)C1CNCc1ncn(C)n1.
What is the InChIKey of 1-(2,6-dimethylcyclohex-2-en-1-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
The InChIKey is HTRPJPOLDFTKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4/c1-10-5-4-6-11(2)12(10)7-14-8-13-15-9-17(3)16-13/h5,9,11-12,14H,4,6-8H2,1-3H3.
What are the key properties of 1-(2,6-dimethylcyclohex-2-en-1-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
1-(2,6-dimethylcyclohex-2-en-1-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine has a molecular weight of 234.35 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylcyclohex-2-en-1-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine is sourced from PubChem (CID 131963483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).