N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine

C15H17BrClNO2S — CID 102830092

IUPACN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine
SMILESCOc1ccc(CCNCc2cc(Br)c(Cl)s2)cc1OC
InChIInChI=1S/C15H17BrClNO2S/c1-19-13-4-3-10(7-14(13)20-2)5-6-18-9-11-8-12(16)15(17)21-11/h3-4,7-8,18H,5-6,9H2,1-2H3
InChIKeyOXPJSIKGBCNXRW-UHFFFAOYSA-N
MW390.73 g/mol
LogP4.51
Rot. Bonds7

About N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine (PubChem CID 102830092) has the molecular formula C15H17BrClNO2S and a molecular weight of 390.73 g/mol. Its IUPAC name is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine
PubChem CID102830092
Molecular FormulaC15H17BrClNO2S
Molecular Weight390.73 g/mol
Exact Mass388.99
IUPAC NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine
SMILESCOc1ccc(CCNCc2cc(Br)c(Cl)s2)cc1OC
InChIInChI=1S/C15H17BrClNO2S/c1-19-13-4-3-10(7-14(13)20-2)5-6-18-9-11-8-12(16)15(17)21-11/h3-4,7-8,18H,5-6,9H2,1-2H3
InChIKeyOXPJSIKGBCNXRW-UHFFFAOYSA-N
XLogP4.51
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.73
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine;hydrochloride
CID 2976026
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine
CID 102831662
N-[(2-bromophenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 2163807
2-(5-chlorothiophen-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine
CID 103617197
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(4-chlorophenyl)ethanamine
CID 102830826
N-[(2,6-dichlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride
CID 17290505
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4717465
2-(3,4-dimethoxyphenyl)-N-[(4-ethylphenyl)methyl]ethanamine;hydrochloride
CID 17290561
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66534349
2-(3,4-dimethoxyphenyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 110651537
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66534310
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66534839

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine?
The IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine (CID 102830092) is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine.
What is the SMILES notation for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine?
The canonical SMILES for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine is COc1ccc(CCNCc2cc(Br)c(Cl)s2)cc1OC.
What is the InChIKey of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine?
The InChIKey is OXPJSIKGBCNXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClNO2S/c1-19-13-4-3-10(7-14(13)20-2)5-6-18-9-11-8-12(16)15(17)21-11/h3-4,7-8,18H,5-6,9H2,1-2H3.
What are the key properties of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine?
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine has a molecular weight of 390.73 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine is sourced from PubChem (CID 102830092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).