1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]propan-2-ol

C19H32N4O2 — CID 110936174

IUPAC1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]propan-2-ol
SMILESCc1nnc(CN(C)CC(O)COCC2=CCC3CC2C3(C)C)n1C
InChIInChI=1S/C19H32N4O2/c1-13-20-21-18(23(13)5)10-22(4)9-16(24)12-25-11-14-6-7-15-8-17(14)19(15,2)3/h6,15-17,24H,7-12H2,1-5H3
InChIKeyLXRGEHZZGHLLGB-UHFFFAOYSA-N
MW348.49 g/mol
LogP1.93
Rot. Bonds8

About 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]propan-2-ol

1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]propan-2-ol (PubChem CID 110936174) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]propan-2-ol.

Molecular Properties

Compound Name1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]propan-2-ol
PubChem CID110936174
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]propan-2-ol
SMILESCc1nnc(CN(C)CC(O)COCC2=CCC3CC2C3(C)C)n1C
InChIInChI=1S/C19H32N4O2/c1-13-20-21-18(23(13)5)10-22(4)9-16(24)12-25-11-14-6-7-15-8-17(14)19(15,2)3/h6,15-17,24H,7-12H2,1-5H3
InChIKeyLXRGEHZZGHLLGB-UHFFFAOYSA-N
XLogP1.93
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[methyl(thiophen-2-ylmethyl)amino]propan-2-ol
CID 3962656
1-[2,3-dihydro-1H-inden-1-yl(methyl)amino]-3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]propan-2-ol
CID 55533614
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-3-propan-2-yloxypropan-2-ol
CID 110936162
(2R)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol
CID 11939676
1-(3,5-dimethylphenoxy)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]propan-2-ol
CID 110936161
1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-(4-methoxypiperidin-1-yl)propan-2-ol
CID 110882493
1-(4-tert-butylphenoxy)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]propan-2-ol
CID 110936164
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-3-(3-methylphenoxy)propan-2-ol
CID 110936166
1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-2-ol
CID 60501626
(2R)-1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propan-2-ol
CID 129419971
(3R)-1-[(2S)-3-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-2-hydroxypropyl]pyrrolidine-3-sulfonamide
CID 100880768
1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 78782768

Frequently Asked Questions

What is the IUPAC name of 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]propan-2-ol?
The IUPAC name of 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]propan-2-ol (CID 110936174) is 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]propan-2-ol.
What is the SMILES notation for 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]propan-2-ol?
The canonical SMILES for 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]propan-2-ol is Cc1nnc(CN(C)CC(O)COCC2=CCC3CC2C3(C)C)n1C.
What is the InChIKey of 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]propan-2-ol?
The InChIKey is LXRGEHZZGHLLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-13-20-21-18(23(13)5)10-22(4)9-16(24)12-25-11-14-6-7-15-8-17(14)19(15,2)3/h6,15-17,24H,7-12H2,1-5H3.
What are the key properties of 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]propan-2-ol?
1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]propan-2-ol has a molecular weight of 348.49 g/mol, XLogP of 1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]propan-2-ol is sourced from PubChem (CID 110936174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).