5,5-dimethyl-3-[(1-methyltriazol-4-yl)methyl]cyclohex-2-en-1-amine

C12H20N4 — CID 107054966

IUPAC5,5-dimethyl-3-[(1-methyltriazol-4-yl)methyl]cyclohex-2-en-1-amine
SMILESCn1cc(CC2=CC(N)CC(C)(C)C2)nn1
InChIInChI=1S/C12H20N4/c1-12(2)6-9(4-10(13)7-12)5-11-8-16(3)15-14-11/h4,8,10H,5-7,13H2,1-3H3
InChIKeyPGTMMMOMUZNACY-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.43
Rot. Bonds2

About 5,5-dimethyl-3-[(1-methyltriazol-4-yl)methyl]cyclohex-2-en-1-amine

5,5-dimethyl-3-[(1-methyltriazol-4-yl)methyl]cyclohex-2-en-1-amine (PubChem CID 107054966) has the molecular formula C12H20N4 and a molecular weight of 220.32 g/mol. Its IUPAC name is 5,5-dimethyl-3-[(1-methyltriazol-4-yl)methyl]cyclohex-2-en-1-amine.

Molecular Properties

Compound Name5,5-dimethyl-3-[(1-methyltriazol-4-yl)methyl]cyclohex-2-en-1-amine
PubChem CID107054966
Molecular FormulaC12H20N4
Molecular Weight220.32 g/mol
Exact Mass220.17
IUPAC Name5,5-dimethyl-3-[(1-methyltriazol-4-yl)methyl]cyclohex-2-en-1-amine
SMILESCn1cc(CC2=CC(N)CC(C)(C)C2)nn1
InChIInChI=1S/C12H20N4/c1-12(2)6-9(4-10(13)7-12)5-11-8-16(3)15-14-11/h4,8,10H,5-7,13H2,1-3H3
InChIKeyPGTMMMOMUZNACY-UHFFFAOYSA-N
XLogP1.43
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,5-dimethyl-3-[(1-methyltriazol-4-yl)methyl]cyclohex-2-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[(1-methyltriazol-4-yl)methyl]cyclohex-2-en-1-amine?
The IUPAC name of 5,5-dimethyl-3-[(1-methyltriazol-4-yl)methyl]cyclohex-2-en-1-amine (CID 107054966) is 5,5-dimethyl-3-[(1-methyltriazol-4-yl)methyl]cyclohex-2-en-1-amine.
What is the SMILES notation for 5,5-dimethyl-3-[(1-methyltriazol-4-yl)methyl]cyclohex-2-en-1-amine?
The canonical SMILES for 5,5-dimethyl-3-[(1-methyltriazol-4-yl)methyl]cyclohex-2-en-1-amine is Cn1cc(CC2=CC(N)CC(C)(C)C2)nn1.
What is the InChIKey of 5,5-dimethyl-3-[(1-methyltriazol-4-yl)methyl]cyclohex-2-en-1-amine?
The InChIKey is PGTMMMOMUZNACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4/c1-12(2)6-9(4-10(13)7-12)5-11-8-16(3)15-14-11/h4,8,10H,5-7,13H2,1-3H3.
What are the key properties of 5,5-dimethyl-3-[(1-methyltriazol-4-yl)methyl]cyclohex-2-en-1-amine?
5,5-dimethyl-3-[(1-methyltriazol-4-yl)methyl]cyclohex-2-en-1-amine has a molecular weight of 220.32 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[(1-methyltriazol-4-yl)methyl]cyclohex-2-en-1-amine is sourced from PubChem (CID 107054966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).