1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[methyl(thiophen-2-ylmethyl)amino]propan-2-ol

C19H29NO2S — CID 3962656

IUPAC1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[methyl(thiophen-2-ylmethyl)amino]propan-2-ol
SMILESCN(Cc1cccs1)CC(O)COCC1=CCC2CC1C2(C)C
InChIInChI=1S/C19H29NO2S/c1-19(2)15-7-6-14(18(19)9-15)12-22-13-16(21)10-20(3)11-17-5-4-8-23-17/h4-6,8,15-16,18,21H,7,9-13H2,1-3H3
InChIKeyYJBNDPFUABDJQZ-UHFFFAOYSA-N
MW335.51 g/mol
LogP3.55
Rot. Bonds8

About 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[methyl(thiophen-2-ylmethyl)amino]propan-2-ol

1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[methyl(thiophen-2-ylmethyl)amino]propan-2-ol (PubChem CID 3962656) has the molecular formula C19H29NO2S and a molecular weight of 335.51 g/mol. Its IUPAC name is 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[methyl(thiophen-2-ylmethyl)amino]propan-2-ol.

Molecular Properties

Compound Name1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[methyl(thiophen-2-ylmethyl)amino]propan-2-ol
PubChem CID3962656
Molecular FormulaC19H29NO2S
Molecular Weight335.51 g/mol
Exact Mass335.19
IUPAC Name1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[methyl(thiophen-2-ylmethyl)amino]propan-2-ol
SMILESCN(Cc1cccs1)CC(O)COCC1=CCC2CC1C2(C)C
InChIInChI=1S/C19H29NO2S/c1-19(2)15-7-6-14(18(19)9-15)12-22-13-16(21)10-20(3)11-17-5-4-8-23-17/h4-6,8,15-16,18,21H,7,9-13H2,1-3H3
InChIKeyYJBNDPFUABDJQZ-UHFFFAOYSA-N
XLogP3.55
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.51
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]propan-2-ol
CID 110936174
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
(2S)-1-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 26007241
(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
(2R)-1-[methyl(thiophen-2-ylmethyl)amino]-3-propan-2-yloxypropan-2-ol
CID 129369879
(2S)-1-(cyclopropylamino)-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol
CID 99849333
(2R)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol
CID 11924095
1-[(4-bromophenyl)methyl-methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 86976023
1-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 111427544
1-[(3-methoxyphenyl)methyl-methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 17471420
(2R)-1-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol
CID 51683629
(2S)-1-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol
CID 124783377

Frequently Asked Questions

What is the IUPAC name of 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[methyl(thiophen-2-ylmethyl)amino]propan-2-ol?
The IUPAC name of 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[methyl(thiophen-2-ylmethyl)amino]propan-2-ol (CID 3962656) is 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[methyl(thiophen-2-ylmethyl)amino]propan-2-ol.
What is the SMILES notation for 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[methyl(thiophen-2-ylmethyl)amino]propan-2-ol?
The canonical SMILES for 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[methyl(thiophen-2-ylmethyl)amino]propan-2-ol is CN(Cc1cccs1)CC(O)COCC1=CCC2CC1C2(C)C.
What is the InChIKey of 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[methyl(thiophen-2-ylmethyl)amino]propan-2-ol?
The InChIKey is YJBNDPFUABDJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2S/c1-19(2)15-7-6-14(18(19)9-15)12-22-13-16(21)10-20(3)11-17-5-4-8-23-17/h4-6,8,15-16,18,21H,7,9-13H2,1-3H3.
What are the key properties of 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[methyl(thiophen-2-ylmethyl)amino]propan-2-ol?
1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[methyl(thiophen-2-ylmethyl)amino]propan-2-ol has a molecular weight of 335.51 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 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-[methyl(thiophen-2-ylmethyl)amino]propan-2-ol is sourced from PubChem (CID 3962656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).