N-[(4-chloro-3-methoxyphenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine

C14H14Br2ClNOS — CID 105007128

IUPACN-[(4-chloro-3-methoxyphenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Cl)c(OC)c1)c1cc(Br)c(Br)s1
InChIInChI=1S/C14H14Br2ClNOS/c1-3-18-13(12-7-9(15)14(16)20-12)8-4-5-10(17)11(6-8)19-2/h4-7,13,18H,3H2,1-2H3
InChIKeyIFPGMKUTXDNIQR-UHFFFAOYSA-N
MW439.60 g/mol
LogP5.63
Rot. Bonds5

About N-[(4-chloro-3-methoxyphenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine

N-[(4-chloro-3-methoxyphenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine (PubChem CID 105007128) has the molecular formula C14H14Br2ClNOS and a molecular weight of 439.60 g/mol. Its IUPAC name is N-[(4-chloro-3-methoxyphenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-chloro-3-methoxyphenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
PubChem CID105007128
Molecular FormulaC14H14Br2ClNOS
Molecular Weight439.60 g/mol
Exact Mass436.89
IUPAC NameN-[(4-chloro-3-methoxyphenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Cl)c(OC)c1)c1cc(Br)c(Br)s1
InChIInChI=1S/C14H14Br2ClNOS/c1-3-18-13(12-7-9(15)14(16)20-12)8-4-5-10(17)11(6-8)19-2/h4-7,13,18H,3H2,1-2H3
InChIKeyIFPGMKUTXDNIQR-UHFFFAOYSA-N
XLogP5.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4,5-dibromothiophen-2-yl)-(4-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 81284616
N-[(4,5-dibromothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine
CID 80533737
N-[(4-bromo-5-chlorothiophen-2-yl)-(4-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 102828442
N-[(4,5-dibromothiophen-2-yl)-phenylmethyl]ethanamine
CID 80533895
N-[(4,5-dibromothiophen-2-yl)-(3,5-dichlorophenyl)methyl]ethanamine
CID 80533941
N-[(4-bromo-5-methylthiophen-2-yl)-(4-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 102827490
N-[(3-bromo-4-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 80536183
N-[(4-bromo-3-chlorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine
CID 81291295
N-[(4,5-dibromothiophen-2-yl)-(2,6-dichlorophenyl)methyl]ethanamine
CID 80533967
N-[(4-chloro-3-methoxyphenyl)-(3-methoxythiophen-2-yl)methyl]ethanamine
CID 105007145
N-[(4-chloro-3-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine
CID 107998849
N-[(4-bromothiophen-2-yl)-(4-chloro-3-methoxyphenyl)methyl]propan-1-amine
CID 79697203

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-methoxyphenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine?
The IUPAC name of N-[(4-chloro-3-methoxyphenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine (CID 105007128) is N-[(4-chloro-3-methoxyphenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-chloro-3-methoxyphenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-chloro-3-methoxyphenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine is CCNC(c1ccc(Cl)c(OC)c1)c1cc(Br)c(Br)s1.
What is the InChIKey of N-[(4-chloro-3-methoxyphenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine?
The InChIKey is IFPGMKUTXDNIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2ClNOS/c1-3-18-13(12-7-9(15)14(16)20-12)8-4-5-10(17)11(6-8)19-2/h4-7,13,18H,3H2,1-2H3.
What are the key properties of N-[(4-chloro-3-methoxyphenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine?
N-[(4-chloro-3-methoxyphenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine has a molecular weight of 439.60 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-methoxyphenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 105007128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).