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

C14H24N4 — CID 99790048

IUPAC1-[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCC1=CCC[C@@H](C)[C@@H]1CN(C)Cc1ncnn1C
InChIInChI=1S/C14H24N4/c1-11-6-5-7-12(2)13(11)8-17(3)9-14-15-10-16-18(14)4/h6,10,12-13H,5,7-9H2,1-4H3/t12-,13-/m1/s1
InChIKeySPZXMWMJAUGDFB-CHWSQXEVSA-N
MW248.37 g/mol
LogP2.24
Rot. Bonds4

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

1-[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine (PubChem CID 99790048) has the molecular formula C14H24N4 and a molecular weight of 248.37 g/mol. Its IUPAC name is 1-[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine
PubChem CID99790048
Molecular FormulaC14H24N4
Molecular Weight248.37 g/mol
Exact Mass248.20
IUPAC Name1-[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCC1=CCC[C@@H](C)[C@@H]1CN(C)Cc1ncnn1C
InChIInChI=1S/C14H24N4/c1-11-6-5-7-12(2)13(11)8-17(3)9-14-15-10-16-18(14)4/h6,10,12-13H,5,7-9H2,1-4H3/t12-,13-/m1/s1
InChIKeySPZXMWMJAUGDFB-CHWSQXEVSA-N
XLogP2.24
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Bicyclo[4.1.0]hept-4-enylmethyl)-5-methyl-1,2,4-triazole
CID 163996097
4-methyl-3-[(4R)-5-methyl-3-methylideneoct-1-en-4-yl]-1,2,4-triazole
CID 170732282
7-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 42449719
N-(cyclohex-3-en-1-ylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 43702877
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 61003876
1-cyclohex-3-en-1-yl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 65600673
2-(cyclohexen-1-yl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 65602151
1-cyclohex-3-en-1-yl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine
CID 65607839
1-cyclohex-3-en-1-yl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]methanamine
CID 65607840
2-(cyclohexen-1-yl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 65607846
1-cyclohex-3-en-1-yl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 65608035
1-cyclohex-3-en-1-yl-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 65608036

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
The IUPAC name of 1-[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine (CID 99790048) is 1-[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine.
What is the SMILES notation for 1-[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
The canonical SMILES for 1-[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine is CC1=CCC[C@@H](C)[C@@H]1CN(C)Cc1ncnn1C.
What is the InChIKey of 1-[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
The InChIKey is SPZXMWMJAUGDFB-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H24N4/c1-11-6-5-7-12(2)13(11)8-17(3)9-14-15-10-16-18(14)4/h6,10,12-13H,5,7-9H2,1-4H3/t12-,13-/m1/s1.
What are the key properties of 1-[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
1-[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine has a molecular weight of 248.37 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine is sourced from PubChem (CID 99790048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).