2-[1-[2-(5-bromo-4-chlorothiophen-2-yl)ethyl]cyclopentyl]-N-(2-methoxyethyl)ethanamine

C16H25BrClNOS — CID 80533633

IUPAC2-[1-[2-(5-bromo-4-chlorothiophen-2-yl)ethyl]cyclopentyl]-N-(2-methoxyethyl)ethanamine
SMILESCOCCNCCC1(CCc2cc(Cl)c(Br)s2)CCCC1
InChIInChI=1S/C16H25BrClNOS/c1-20-11-10-19-9-8-16(5-2-3-6-16)7-4-13-12-14(18)15(17)21-13/h12,19H,2-11H2,1H3
InChIKeyPNHXDGDZKYOGJY-UHFFFAOYSA-N
MW394.81 g/mol
LogP5.28
Rot. Bonds9

About 2-[1-[2-(5-bromo-4-chlorothiophen-2-yl)ethyl]cyclopentyl]-N-(2-methoxyethyl)ethanamine

2-[1-[2-(5-bromo-4-chlorothiophen-2-yl)ethyl]cyclopentyl]-N-(2-methoxyethyl)ethanamine (PubChem CID 80533633) has the molecular formula C16H25BrClNOS and a molecular weight of 394.81 g/mol. Its IUPAC name is 2-[1-[2-(5-bromo-4-chlorothiophen-2-yl)ethyl]cyclopentyl]-N-(2-methoxyethyl)ethanamine.

Molecular Properties

Compound Name2-[1-[2-(5-bromo-4-chlorothiophen-2-yl)ethyl]cyclopentyl]-N-(2-methoxyethyl)ethanamine
PubChem CID80533633
Molecular FormulaC16H25BrClNOS
Molecular Weight394.81 g/mol
Exact Mass393.05
IUPAC Name2-[1-[2-(5-bromo-4-chlorothiophen-2-yl)ethyl]cyclopentyl]-N-(2-methoxyethyl)ethanamine
SMILESCOCCNCCC1(CCc2cc(Cl)c(Br)s2)CCCC1
InChIInChI=1S/C16H25BrClNOS/c1-20-11-10-19-9-8-16(5-2-3-6-16)7-4-13-12-14(18)15(17)21-13/h12,19H,2-11H2,1H3
InChIKeyPNHXDGDZKYOGJY-UHFFFAOYSA-N
XLogP5.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.81
LogP ≤ 55.28
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

4-(5-bromo-4-chlorothiophen-2-yl)-N-(2-methoxyethyl)butan-1-amine
CID 80532664
N-[2-[2-(5-bromo-4-chlorothiophen-2-yl)ethoxy]ethyl]-2-methoxyethanamine
CID 80532540
2-[1-[2-(5-bromo-4-methylthiophen-2-yl)ethyl]cyclopentyl]-N-ethylethanamine
CID 79991176
2-[1-[2-(4,5-dibromothiophen-2-yl)ethyl]cyclohexyl]-N-methylethanamine
CID 80535027
2-[1-[2-(5-bromo-4-chlorothiophen-2-yl)ethyl]cyclohexyl]acetic acid
CID 80532221
N-[2-[1-[2-(4-bromo-5-chlorothiophen-2-yl)ethyl]cyclopentyl]ethyl]propan-2-amine
CID 102838187
6-(5-bromo-4-methylthiophen-2-yl)-N-(2-methoxyethyl)hexan-1-amine
CID 79992354
2-methoxy-N-[[1-(thiophen-2-ylmethyl)cyclopentyl]methyl]ethanamine
CID 62725406
2-methoxy-N-[[1-(2-methoxyethyl)cyclohexyl]methyl]ethanamine
CID 62723578
N-[(4,5-dibromothiophen-2-yl)methyl]-2-methoxyethanamine
CID 80536287
2-methoxy-N-[[1-(2-thiophen-2-ylethyl)cyclopropyl]methyl]ethanamine
CID 66026043
N-benzyl-2-[1-(2-methoxyethyl)cyclobutyl]ethanamine
CID 165464463

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(5-bromo-4-chlorothiophen-2-yl)ethyl]cyclopentyl]-N-(2-methoxyethyl)ethanamine?
The IUPAC name of 2-[1-[2-(5-bromo-4-chlorothiophen-2-yl)ethyl]cyclopentyl]-N-(2-methoxyethyl)ethanamine (CID 80533633) is 2-[1-[2-(5-bromo-4-chlorothiophen-2-yl)ethyl]cyclopentyl]-N-(2-methoxyethyl)ethanamine.
What is the SMILES notation for 2-[1-[2-(5-bromo-4-chlorothiophen-2-yl)ethyl]cyclopentyl]-N-(2-methoxyethyl)ethanamine?
The canonical SMILES for 2-[1-[2-(5-bromo-4-chlorothiophen-2-yl)ethyl]cyclopentyl]-N-(2-methoxyethyl)ethanamine is COCCNCCC1(CCc2cc(Cl)c(Br)s2)CCCC1.
What is the InChIKey of 2-[1-[2-(5-bromo-4-chlorothiophen-2-yl)ethyl]cyclopentyl]-N-(2-methoxyethyl)ethanamine?
The InChIKey is PNHXDGDZKYOGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrClNOS/c1-20-11-10-19-9-8-16(5-2-3-6-16)7-4-13-12-14(18)15(17)21-13/h12,19H,2-11H2,1H3.
What are the key properties of 2-[1-[2-(5-bromo-4-chlorothiophen-2-yl)ethyl]cyclopentyl]-N-(2-methoxyethyl)ethanamine?
2-[1-[2-(5-bromo-4-chlorothiophen-2-yl)ethyl]cyclopentyl]-N-(2-methoxyethyl)ethanamine has a molecular weight of 394.81 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(5-bromo-4-chlorothiophen-2-yl)ethyl]cyclopentyl]-N-(2-methoxyethyl)ethanamine is sourced from PubChem (CID 80533633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).