2-(5-chlorothiophen-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]ethanamine

C15H16Br2ClNOS — CID 106042186

IUPAC2-(5-chlorothiophen-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]ethanamine
SMILESCCOc1c(Br)cc(Br)cc1CNCCc1ccc(Cl)s1
InChIInChI=1S/C15H16Br2ClNOS/c1-2-20-15-10(7-11(16)8-13(15)17)9-19-6-5-12-3-4-14(18)21-12/h3-4,7-8,19H,2,5-6,9H2,1H3
InChIKeyCDQUONLJGKSOAT-UHFFFAOYSA-N
MW453.63 g/mol
LogP5.66
Rot. Bonds7

About 2-(5-chlorothiophen-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]ethanamine

2-(5-chlorothiophen-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]ethanamine (PubChem CID 106042186) has the molecular formula C15H16Br2ClNOS and a molecular weight of 453.63 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]ethanamine
PubChem CID106042186
Molecular FormulaC15H16Br2ClNOS
Molecular Weight453.63 g/mol
Exact Mass450.90
IUPAC Name2-(5-chlorothiophen-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]ethanamine
SMILESCCOc1c(Br)cc(Br)cc1CNCCc1ccc(Cl)s1
InChIInChI=1S/C15H16Br2ClNOS/c1-2-20-15-10(7-11(16)8-13(15)17)9-19-6-5-12-3-4-14(18)21-12/h3-4,7-8,19H,2,5-6,9H2,1H3
InChIKeyCDQUONLJGKSOAT-UHFFFAOYSA-N
XLogP5.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.63
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-methylsulfanylethanamine
CID 60658348
N-[(2-bromo-5-chlorophenyl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine
CID 114139873
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine
CID 63226362
4-[2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17294144
N-[(4-bromo-2-fluorophenyl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine
CID 106042182
2-butoxy-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]ethanamine
CID 63452839
1-(3,5-dibromo-2-ethoxyphenyl)-N-methylmethanamine
CID 4717481
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-thiophen-3-ylmethanamine
CID 55163040
(2S)-1-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propan-2-ol
CID 51432536
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103460542
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-methylbutan-1-amine
CID 63476481
5-bromo-2-chloro-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]aniline
CID 63477755

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]ethanamine?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]ethanamine (CID 106042186) is 2-(5-chlorothiophen-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]ethanamine is CCOc1c(Br)cc(Br)cc1CNCCc1ccc(Cl)s1.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]ethanamine?
The InChIKey is CDQUONLJGKSOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Br2ClNOS/c1-2-20-15-10(7-11(16)8-13(15)17)9-19-6-5-12-3-4-14(18)21-12/h3-4,7-8,19H,2,5-6,9H2,1H3.
What are the key properties of 2-(5-chlorothiophen-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]ethanamine?
2-(5-chlorothiophen-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]ethanamine has a molecular weight of 453.63 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 106042186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).