1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(2-methyl-3-methylsulfanylpropyl)amino]propan-2-ol

C16H31NO2S — CID 63964083

IUPAC1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(2-methyl-3-methylsulfanylpropyl)amino]propan-2-ol
SMILESCSCC(C)CNCC(O)COCC1CC=CCC1C
InChIInChI=1S/C16H31NO2S/c1-13(12-20-3)8-17-9-16(18)11-19-10-15-7-5-4-6-14(15)2/h4-5,13-18H,6-12H2,1-3H3
InChIKeySLMRLQPDWNTEHU-UHFFFAOYSA-N
MW301.50 g/mol
LogP2.55
Rot. Bonds10

About 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(2-methyl-3-methylsulfanylpropyl)amino]propan-2-ol

1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(2-methyl-3-methylsulfanylpropyl)amino]propan-2-ol (PubChem CID 63964083) has the molecular formula C16H31NO2S and a molecular weight of 301.50 g/mol. Its IUPAC name is 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(2-methyl-3-methylsulfanylpropyl)amino]propan-2-ol.

Molecular Properties

Compound Name1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(2-methyl-3-methylsulfanylpropyl)amino]propan-2-ol
PubChem CID63964083
Molecular FormulaC16H31NO2S
Molecular Weight301.50 g/mol
Exact Mass301.21
IUPAC Name1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(2-methyl-3-methylsulfanylpropyl)amino]propan-2-ol
SMILESCSCC(C)CNCC(O)COCC1CC=CCC1C
InChIInChI=1S/C16H31NO2S/c1-13(12-20-3)8-17-9-16(18)11-19-10-15-7-5-4-6-14(15)2/h4-5,13-18H,6-12H2,1-3H3
InChIKeySLMRLQPDWNTEHU-UHFFFAOYSA-N
XLogP2.55
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.50
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(2-methyl-3-methylsulfanylpropyl)amino]propan-2-ol with MolForge

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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-(propan-2-ylamino)propan-2-ol
CID 60903069
1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(2-prop-2-ynylsulfanylethylamino)propan-2-ol
CID 106428886
1-[(2,2-dimethylcyclopropyl)amino]-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol
CID 61221366
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-(pentan-3-ylamino)propan-2-ol
CID 60635153
1-ethoxy-3-[(2-methyl-3-methylsulfanylpropyl)amino]propan-2-ol
CID 63966276
1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(1-methylpyrazol-3-yl)methylamino]propan-2-ol
CID 82873101
2-[[2-hydroxy-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propyl]amino]butan-1-ol
CID 60634051
1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[2-(oxolan-2-yl)ethylamino]propan-2-ol
CID 61038865

Frequently Asked Questions

What is the IUPAC name of 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(2-methyl-3-methylsulfanylpropyl)amino]propan-2-ol?
The IUPAC name of 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(2-methyl-3-methylsulfanylpropyl)amino]propan-2-ol (CID 63964083) is 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(2-methyl-3-methylsulfanylpropyl)amino]propan-2-ol.
What is the SMILES notation for 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(2-methyl-3-methylsulfanylpropyl)amino]propan-2-ol?
The canonical SMILES for 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(2-methyl-3-methylsulfanylpropyl)amino]propan-2-ol is CSCC(C)CNCC(O)COCC1CC=CCC1C.
What is the InChIKey of 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(2-methyl-3-methylsulfanylpropyl)amino]propan-2-ol?
The InChIKey is SLMRLQPDWNTEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2S/c1-13(12-20-3)8-17-9-16(18)11-19-10-15-7-5-4-6-14(15)2/h4-5,13-18H,6-12H2,1-3H3.
What are the key properties of 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(2-methyl-3-methylsulfanylpropyl)amino]propan-2-ol?
1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(2-methyl-3-methylsulfanylpropyl)amino]propan-2-ol has a molecular weight of 301.50 g/mol, XLogP of 2.55, 10 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-[(2-methyl-3-methylsulfanylpropyl)amino]propan-2-ol is sourced from PubChem (CID 63964083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).