1-(4-bromothiophen-2-yl)-2-[(2-prop-2-enoxyphenyl)methylamino]ethanol

C16H18BrNO2S — CID 23647940

IUPAC1-(4-bromothiophen-2-yl)-2-[(2-prop-2-enoxyphenyl)methylamino]ethanol
SMILESC=CCOc1ccccc1CNCC(O)c1cc(Br)cs1
InChIInChI=1S/C16H18BrNO2S/c1-2-7-20-15-6-4-3-5-12(15)9-18-10-14(19)16-8-13(17)11-21-16/h2-6,8,11,14,18-19H,1,7,9-10H2
InChIKeyZBHDWQSXKZJWRC-UHFFFAOYSA-N
MW368.30 g/mol
LogP3.90
Rot. Bonds8

About 1-(4-bromothiophen-2-yl)-2-[(2-prop-2-enoxyphenyl)methylamino]ethanol

1-(4-bromothiophen-2-yl)-2-[(2-prop-2-enoxyphenyl)methylamino]ethanol (PubChem CID 23647940) has the molecular formula C16H18BrNO2S and a molecular weight of 368.30 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)-2-[(2-prop-2-enoxyphenyl)methylamino]ethanol.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)-2-[(2-prop-2-enoxyphenyl)methylamino]ethanol
PubChem CID23647940
Molecular FormulaC16H18BrNO2S
Molecular Weight368.30 g/mol
Exact Mass367.02
IUPAC Name1-(4-bromothiophen-2-yl)-2-[(2-prop-2-enoxyphenyl)methylamino]ethanol
SMILESC=CCOc1ccccc1CNCC(O)c1cc(Br)cs1
InChIInChI=1S/C16H18BrNO2S/c1-2-7-20-15-6-4-3-5-12(15)9-18-10-14(19)16-8-13(17)11-21-16/h2-6,8,11,14,18-19H,1,7,9-10H2
InChIKeyZBHDWQSXKZJWRC-UHFFFAOYSA-N
XLogP3.90
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)-2-[(2-prop-2-enoxyphenyl)methylamino]ethanol?
The IUPAC name of 1-(4-bromothiophen-2-yl)-2-[(2-prop-2-enoxyphenyl)methylamino]ethanol (CID 23647940) is 1-(4-bromothiophen-2-yl)-2-[(2-prop-2-enoxyphenyl)methylamino]ethanol.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)-2-[(2-prop-2-enoxyphenyl)methylamino]ethanol?
The canonical SMILES for 1-(4-bromothiophen-2-yl)-2-[(2-prop-2-enoxyphenyl)methylamino]ethanol is C=CCOc1ccccc1CNCC(O)c1cc(Br)cs1.
What is the InChIKey of 1-(4-bromothiophen-2-yl)-2-[(2-prop-2-enoxyphenyl)methylamino]ethanol?
The InChIKey is ZBHDWQSXKZJWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2S/c1-2-7-20-15-6-4-3-5-12(15)9-18-10-14(19)16-8-13(17)11-21-16/h2-6,8,11,14,18-19H,1,7,9-10H2.
What are the key properties of 1-(4-bromothiophen-2-yl)-2-[(2-prop-2-enoxyphenyl)methylamino]ethanol?
1-(4-bromothiophen-2-yl)-2-[(2-prop-2-enoxyphenyl)methylamino]ethanol has a molecular weight of 368.30 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-2-yl)-2-[(2-prop-2-enoxyphenyl)methylamino]ethanol is sourced from PubChem (CID 23647940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).