N-[(5-bromo-2-ethoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]ethanamine

C16H19BrClNOS — CID 103400860

IUPACN-[(5-bromo-2-ethoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(Br)ccc1OCC)c1scc(C)c1Cl
InChIInChI=1S/C16H19BrClNOS/c1-4-19-15(16-14(18)10(3)9-21-16)12-8-11(17)6-7-13(12)20-5-2/h6-9,15,19H,4-5H2,1-3H3
InChIKeyURRGVUHEGSCOTN-UHFFFAOYSA-N
MW388.76 g/mol
LogP5.57
Rot. Bonds6

About N-[(5-bromo-2-ethoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]ethanamine

N-[(5-bromo-2-ethoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]ethanamine (PubChem CID 103400860) has the molecular formula C16H19BrClNOS and a molecular weight of 388.76 g/mol. Its IUPAC name is N-[(5-bromo-2-ethoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-ethoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]ethanamine
PubChem CID103400860
Molecular FormulaC16H19BrClNOS
Molecular Weight388.76 g/mol
Exact Mass387.01
IUPAC NameN-[(5-bromo-2-ethoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(Br)ccc1OCC)c1scc(C)c1Cl
InChIInChI=1S/C16H19BrClNOS/c1-4-19-15(16-14(18)10(3)9-21-16)12-8-11(17)6-7-13(12)20-5-2/h6-9,15,19H,4-5H2,1-3H3
InChIKeyURRGVUHEGSCOTN-UHFFFAOYSA-N
XLogP5.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.76
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chloro-4-methylthiophen-2-yl)-(2-methoxy-5-methylphenyl)methyl]ethanamine
CID 103401002
N-[(5-bromo-2-ethoxyphenyl)-(2-methylphenyl)methyl]ethanamine
CID 43493559
N-[(5-bromo-2-ethoxyphenyl)-(3-ethylthiophen-2-yl)methyl]ethanamine
CID 79972309
N-[(3-chloro-4-methylthiophen-2-yl)-(2,5-dibromo-4-methylphenyl)methyl]ethanamine
CID 103401324
N-[(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]ethanamine
CID 103401157
N-[(3-chlorothiophen-2-yl)-(2-ethoxy-5-methylphenyl)methyl]ethanamine
CID 80645264
N-[(5-bromo-2-ethoxyphenyl)-(3-chlorophenyl)methyl]ethanamine
CID 43493554
N-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]ethanamine
CID 43493518
N-[(3-chloro-4-methylthiophen-2-yl)-(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 103405896
N-[(3-chloro-4-methylthiophen-2-yl)-[5-(methoxymethyl)furan-2-yl]methyl]ethanamine
CID 103401425
N-[(3-chloro-4-methylthiophen-2-yl)-(2,5-diethylphenyl)methyl]ethanamine
CID 103401153
N-[(3-chloro-4-methylthiophen-2-yl)-(4-chlorophenyl)methyl]ethanamine
CID 103400778

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-ethoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]ethanamine?
The IUPAC name of N-[(5-bromo-2-ethoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]ethanamine (CID 103400860) is N-[(5-bromo-2-ethoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(5-bromo-2-ethoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(5-bromo-2-ethoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]ethanamine is CCNC(c1cc(Br)ccc1OCC)c1scc(C)c1Cl.
What is the InChIKey of N-[(5-bromo-2-ethoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]ethanamine?
The InChIKey is URRGVUHEGSCOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrClNOS/c1-4-19-15(16-14(18)10(3)9-21-16)12-8-11(17)6-7-13(12)20-5-2/h6-9,15,19H,4-5H2,1-3H3.
What are the key properties of N-[(5-bromo-2-ethoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]ethanamine?
N-[(5-bromo-2-ethoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]ethanamine has a molecular weight of 388.76 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-ethoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 103400860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).