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

C16H19BrClNS — CID 103401157

IUPACN-[(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(C)c(Br)cc1C)c1scc(C)c1Cl
InChIInChI=1S/C16H19BrClNS/c1-5-19-15(16-14(18)11(4)8-20-16)12-6-10(3)13(17)7-9(12)2/h6-8,15,19H,5H2,1-4H3
InChIKeyWHLQRIOUZLBOPS-UHFFFAOYSA-N
MW372.76 g/mol
LogP5.79
Rot. Bonds4

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

N-[(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]ethanamine (PubChem CID 103401157) has the molecular formula C16H19BrClNS and a molecular weight of 372.76 g/mol. Its IUPAC name is N-[(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]ethanamine
PubChem CID103401157
Molecular FormulaC16H19BrClNS
Molecular Weight372.76 g/mol
Exact Mass371.01
IUPAC NameN-[(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(C)c(Br)cc1C)c1scc(C)c1Cl
InChIInChI=1S/C16H19BrClNS/c1-5-19-15(16-14(18)11(4)8-20-16)12-6-10(3)13(17)7-9(12)2/h6-8,15,19H,5H2,1-4H3
InChIKeyWHLQRIOUZLBOPS-UHFFFAOYSA-N
XLogP5.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.76
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-chloro-4-methylthiophen-2-yl)-(2,5-dibromo-4-methylphenyl)methyl]ethanamine
CID 103401324
2-[(4-bromo-2,5-dimethylphenyl)-chloromethyl]-3-chloro-4-methylthiophene
CID 103404793
(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-methylthiophen-2-yl)methanamine
CID 103401154
N-[(5-bromo-2-ethoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]ethanamine
CID 103400860
N-[(3-chloro-4-methylthiophen-2-yl)-(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 103405896
N-[(3-chloro-4-methylthiophen-2-yl)-(2,5-diethylphenyl)methyl]ethanamine
CID 103401153
N-[(3-chloro-4-methylthiophen-2-yl)-(2-methoxy-5-methylphenyl)methyl]ethanamine
CID 103401002
N-[(3-chloro-4-methylthiophen-2-yl)-(4-chlorophenyl)methyl]ethanamine
CID 103400778
N-[(4-bromo-2,5-dimethylphenyl)-(4-methoxythiophen-2-yl)methyl]ethanamine
CID 81127102
N-[(3-chloro-4-methylthiophen-2-yl)-naphthalen-2-ylmethyl]ethanamine
CID 103405840
N-[(3-chloro-4-methylthiophen-2-yl)-(4-propylphenyl)methyl]ethanamine
CID 103400826
N-[(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine
CID 103220364

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]ethanamine (CID 103401157) is N-[(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]ethanamine is CCNC(c1cc(C)c(Br)cc1C)c1scc(C)c1Cl.
What is the InChIKey of N-[(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]ethanamine?
The InChIKey is WHLQRIOUZLBOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrClNS/c1-5-19-15(16-14(18)11(4)8-20-16)12-6-10(3)13(17)7-9(12)2/h6-8,15,19H,5H2,1-4H3.
What are the key properties of N-[(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]ethanamine?
N-[(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]ethanamine has a molecular weight of 372.76 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 103401157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).