1-[2-(cyclohexen-1-yl)ethylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol

C16H25NO2S — CID 60634710

IUPAC1-[2-(cyclohexen-1-yl)ethylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol
SMILESOC(CNCCC1=CCCCC1)COCc1cccs1
InChIInChI=1S/C16H25NO2S/c18-15(12-19-13-16-7-4-10-20-16)11-17-9-8-14-5-2-1-3-6-14/h4-5,7,10,15,17-18H,1-3,6,8-9,11-13H2
InChIKeyBHVMDIDYBYMSDT-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.11
Rot. Bonds9

About 1-[2-(cyclohexen-1-yl)ethylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol

1-[2-(cyclohexen-1-yl)ethylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol (PubChem CID 60634710) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol
PubChem CID60634710
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name1-[2-(cyclohexen-1-yl)ethylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol
SMILESOC(CNCCC1=CCCCC1)COCc1cccs1
InChIInChI=1S/C16H25NO2S/c18-15(12-19-13-16-7-4-10-20-16)11-17-9-8-14-5-2-1-3-6-14/h4-5,7,10,15,17-18H,1-3,6,8-9,11-13H2
InChIKeyBHVMDIDYBYMSDT-UHFFFAOYSA-N
XLogP3.11
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclohexen-1-yl)-N-(2-thiophen-2-ylethyl)ethanamine
CID 63773625
1-[2-(furan-2-yl)ethylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 54907292
1-[2-(cyclohexen-1-yl)ethylamino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 60634630
1-(2-pyridin-3-ylethylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 60909003
1-[2-(cyclopenten-1-yl)ethylamino]-3-(cyclopropylmethoxy)propan-2-ol
CID 106174220
1-[[[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]amino]methyl]cycloheptan-1-ol
CID 65123112
1-(cyclohexen-1-yl)-3-thiophen-2-ylpropan-2-ol
CID 116660106
1-(2,2-dimethylpropylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 61167409
1-(3-methylsulfanylpropylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 63966458
1-[(4-methylphenyl)methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 60632328
(2R)-1-(3-propan-2-yloxypropylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 2119639
4-[[[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]amino]methyl]cyclohexan-1-ol
CID 106133162

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol (CID 60634710) is 1-[2-(cyclohexen-1-yl)ethylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol is OC(CNCCC1=CCCCC1)COCc1cccs1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol?
The InChIKey is BHVMDIDYBYMSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c18-15(12-19-13-16-7-4-10-20-16)11-17-9-8-14-5-2-1-3-6-14/h4-5,7,10,15,17-18H,1-3,6,8-9,11-13H2.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol?
1-[2-(cyclohexen-1-yl)ethylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol has a molecular weight of 295.45 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol is sourced from PubChem (CID 60634710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).