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

C16H26N4 — CID 86799423

IUPAC2-(3-cyclopropyl-1,2,4-triazol-4-yl)-N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]ethanamine
SMILESCC1=CCCC(C)C1CNCCn1cnnc1C1CC1
InChIInChI=1S/C16H26N4/c1-12-4-3-5-13(2)15(12)10-17-8-9-20-11-18-19-16(20)14-6-7-14/h4,11,13-15,17H,3,5-10H2,1-2H3
InChIKeyBOGFYYRZCJJFCH-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.74
Rot. Bonds6

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

2-(3-cyclopropyl-1,2,4-triazol-4-yl)-N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]ethanamine (PubChem CID 86799423) has the molecular formula C16H26N4 and a molecular weight of 274.41 g/mol. Its IUPAC name is 2-(3-cyclopropyl-1,2,4-triazol-4-yl)-N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(3-cyclopropyl-1,2,4-triazol-4-yl)-N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]ethanamine
PubChem CID86799423
Molecular FormulaC16H26N4
Molecular Weight274.41 g/mol
Exact Mass274.22
IUPAC Name2-(3-cyclopropyl-1,2,4-triazol-4-yl)-N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]ethanamine
SMILESCC1=CCCC(C)C1CNCCn1cnnc1C1CC1
InChIInChI=1S/C16H26N4/c1-12-4-3-5-13(2)15(12)10-17-8-9-20-11-18-19-16(20)14-6-7-14/h4,11,13-15,17H,3,5-10H2,1-2H3
InChIKeyBOGFYYRZCJJFCH-UHFFFAOYSA-N
XLogP2.74
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.74
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopropyl-1,2,4-triazol-4-yl)-N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]ethanamine?
The IUPAC name of 2-(3-cyclopropyl-1,2,4-triazol-4-yl)-N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]ethanamine (CID 86799423) is 2-(3-cyclopropyl-1,2,4-triazol-4-yl)-N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]ethanamine.
What is the SMILES notation for 2-(3-cyclopropyl-1,2,4-triazol-4-yl)-N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]ethanamine?
The canonical SMILES for 2-(3-cyclopropyl-1,2,4-triazol-4-yl)-N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]ethanamine is CC1=CCCC(C)C1CNCCn1cnnc1C1CC1.
What is the InChIKey of 2-(3-cyclopropyl-1,2,4-triazol-4-yl)-N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]ethanamine?
The InChIKey is BOGFYYRZCJJFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4/c1-12-4-3-5-13(2)15(12)10-17-8-9-20-11-18-19-16(20)14-6-7-14/h4,11,13-15,17H,3,5-10H2,1-2H3.
What are the key properties of 2-(3-cyclopropyl-1,2,4-triazol-4-yl)-N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]ethanamine?
2-(3-cyclopropyl-1,2,4-triazol-4-yl)-N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]ethanamine has a molecular weight of 274.41 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopropyl-1,2,4-triazol-4-yl)-N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]ethanamine is sourced from PubChem (CID 86799423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).