1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(3-methylthiophen-2-yl)methylamino]propan-2-ol

C17H27NO2S — CID 112726289

IUPAC1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(3-methylthiophen-2-yl)methylamino]propan-2-ol
SMILESCc1ccsc1CNCC(O)COCC1CC=CCC1C
InChIInChI=1S/C17H27NO2S/c1-13-5-3-4-6-15(13)11-20-12-16(19)9-18-10-17-14(2)7-8-21-17/h3-4,7-8,13,15-16,18-19H,5-6,9-12H2,1-2H3
InChIKeyLQGRYPHRRBYPHF-UHFFFAOYSA-N
MW309.48 g/mol
LogP3.13
Rot. Bonds8

About 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(3-methylthiophen-2-yl)methylamino]propan-2-ol

1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(3-methylthiophen-2-yl)methylamino]propan-2-ol (PubChem CID 112726289) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(3-methylthiophen-2-yl)methylamino]propan-2-ol.

Molecular Properties

Compound Name1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(3-methylthiophen-2-yl)methylamino]propan-2-ol
PubChem CID112726289
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC Name1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(3-methylthiophen-2-yl)methylamino]propan-2-ol
SMILESCc1ccsc1CNCC(O)COCC1CC=CCC1C
InChIInChI=1S/C17H27NO2S/c1-13-5-3-4-6-15(13)11-20-12-16(19)9-18-10-17-14(2)7-8-21-17/h3-4,7-8,13,15-16,18-19H,5-6,9-12H2,1-2H3
InChIKeyLQGRYPHRRBYPHF-UHFFFAOYSA-N
XLogP3.13
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxypropylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol
CID 60634582
1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(1-methylpyrazol-3-yl)methylamino]propan-2-ol
CID 82873101
5-[[2-hydroxy-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propyl]amino]pentan-1-ol
CID 107317550
1-(3-methoxypropylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol
CID 60633863
1-[2-(diethylamino)ethylamino]-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol
CID 60633118
1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(propan-2-ylamino)propan-2-ol
CID 60903069
1-(2-ethylhexoxy)-3-[(3-methylthiophen-2-yl)methylamino]propan-2-ol
CID 112726283
1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(2-methyl-3-methylsulfanylpropyl)amino]propan-2-ol
CID 63964083
1-(4-methylpentan-2-yloxy)-3-[(3-methylthiophen-2-yl)methylamino]propan-2-ol
CID 112726263
1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[2-(oxolan-2-yl)ethylamino]propan-2-ol
CID 61038865
1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(pentan-3-ylamino)propan-2-ol
CID 60635153
1-[(2,2-dimethylcyclopropyl)amino]-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol
CID 61221366

Frequently Asked Questions

What is the IUPAC name of 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(3-methylthiophen-2-yl)methylamino]propan-2-ol?
The IUPAC name of 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(3-methylthiophen-2-yl)methylamino]propan-2-ol (CID 112726289) is 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(3-methylthiophen-2-yl)methylamino]propan-2-ol.
What is the SMILES notation for 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(3-methylthiophen-2-yl)methylamino]propan-2-ol?
The canonical SMILES for 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(3-methylthiophen-2-yl)methylamino]propan-2-ol is Cc1ccsc1CNCC(O)COCC1CC=CCC1C.
What is the InChIKey of 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(3-methylthiophen-2-yl)methylamino]propan-2-ol?
The InChIKey is LQGRYPHRRBYPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-13-5-3-4-6-15(13)11-20-12-16(19)9-18-10-17-14(2)7-8-21-17/h3-4,7-8,13,15-16,18-19H,5-6,9-12H2,1-2H3.
What are the key properties of 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(3-methylthiophen-2-yl)methylamino]propan-2-ol?
1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(3-methylthiophen-2-yl)methylamino]propan-2-ol has a molecular weight of 309.48 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(3-methylthiophen-2-yl)methylamino]propan-2-ol is sourced from PubChem (CID 112726289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).