1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methylmethanamine

C17H28N4O — CID 74234239

IUPAC1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methylmethanamine
SMILESCOCCn1cnnc1CN(C)CC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C17H28N4O/c1-17(2)14-6-5-13(15(17)9-14)10-20(3)11-16-19-18-12-21(16)7-8-22-4/h5,12,14-15H,6-11H2,1-4H3/t14-,15-/m0/s1
InChIKeyQLZPJNREZHXCSU-GJZGRUSLSA-N
MW304.44 g/mol
LogP2.35
Rot. Bonds7

About 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methylmethanamine

1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methylmethanamine (PubChem CID 74234239) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methylmethanamine
PubChem CID74234239
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methylmethanamine
SMILESCOCCn1cnnc1CN(C)CC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C17H28N4O/c1-17(2)14-6-5-13(15(17)9-14)10-20(3)11-16-19-18-12-21(16)7-8-22-4/h5,12,14-15H,6-11H2,1-4H3/t14-,15-/m0/s1
InChIKeyQLZPJNREZHXCSU-GJZGRUSLSA-N
XLogP2.35
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methylmethanamine with MolForge

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Related Compounds

7-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 42418690
1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine
CID 74251304
N'-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methylurea
CID 121513182

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methylmethanamine?
The IUPAC name of 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methylmethanamine (CID 74234239) is 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methylmethanamine.
What is the SMILES notation for 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methylmethanamine?
The canonical SMILES for 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methylmethanamine is COCCn1cnnc1CN(C)CC1=CC[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methylmethanamine?
The InChIKey is QLZPJNREZHXCSU-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H28N4O/c1-17(2)14-6-5-13(15(17)9-14)10-20(3)11-16-19-18-12-21(16)7-8-22-4/h5,12,14-15H,6-11H2,1-4H3/t14-,15-/m0/s1.
What are the key properties of 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methylmethanamine?
1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methylmethanamine has a molecular weight of 304.44 g/mol, XLogP of 2.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methylmethanamine is sourced from PubChem (CID 74234239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).