N-[(2-bromo-4-chlorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine

C14H15BrClNS — CID 114024435

IUPACN-[(2-bromo-4-chlorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Cl)cc1Br)c1sccc1C
InChIInChI=1S/C14H15BrClNS/c1-3-17-13(14-9(2)6-7-18-14)11-5-4-10(16)8-12(11)15/h4-8,13,17H,3H2,1-2H3
InChIKeyKKPRLWXQZSYBMT-UHFFFAOYSA-N
MW344.71 g/mol
LogP5.17
Rot. Bonds4

About N-[(2-bromo-4-chlorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine

N-[(2-bromo-4-chlorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine (PubChem CID 114024435) has the molecular formula C14H15BrClNS and a molecular weight of 344.71 g/mol. Its IUPAC name is N-[(2-bromo-4-chlorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-4-chlorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine
PubChem CID114024435
Molecular FormulaC14H15BrClNS
Molecular Weight344.71 g/mol
Exact Mass342.98
IUPAC NameN-[(2-bromo-4-chlorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Cl)cc1Br)c1sccc1C
InChIInChI=1S/C14H15BrClNS/c1-3-17-13(14-9(2)6-7-18-14)11-5-4-10(16)8-12(11)15/h4-8,13,17H,3H2,1-2H3
InChIKeyKKPRLWXQZSYBMT-UHFFFAOYSA-N
XLogP5.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.71
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine
CID 105399003
N-[(3-chlorothiophen-2-yl)-(2,4-dibromophenyl)methyl]ethanamine
CID 107947216
N-[(3-bromothiophen-2-yl)-(5-chloro-2-fluorophenyl)methyl]ethanamine
CID 80535170
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylthiophen-2-yl)methyl]ethanamine
CID 43492641
N-[(2-bromo-4-chlorophenyl)-(5-methylthiophen-3-yl)methyl]ethanamine
CID 107993609
N-[(2-chloro-5-fluorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine
CID 105396828
N-[(5-bromo-4-chlorothiophen-2-yl)-(3-methylthiophen-2-yl)methyl]ethanamine
CID 80531359
N-[(2-bromo-4-chlorophenyl)-(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 107992961
N-[(2,3-difluoro-4-methylphenyl)-(3-methylthiophen-2-yl)methyl]ethanamine
CID 107515906
N-[(4-bromo-2-methylphenyl)-(3-bromothiophen-2-yl)methyl]ethanamine
CID 80535141
1-(2-bromo-4-chlorophenyl)-N-ethylpropan-1-amine
CID 107991741
N-[(2-bromo-4-chlorophenyl)-(3,5-difluorophenyl)methyl]ethanamine
CID 107992938

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-chlorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine?
The IUPAC name of N-[(2-bromo-4-chlorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine (CID 114024435) is N-[(2-bromo-4-chlorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-bromo-4-chlorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-bromo-4-chlorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine is CCNC(c1ccc(Cl)cc1Br)c1sccc1C.
What is the InChIKey of N-[(2-bromo-4-chlorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine?
The InChIKey is KKPRLWXQZSYBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClNS/c1-3-17-13(14-9(2)6-7-18-14)11-5-4-10(16)8-12(11)15/h4-8,13,17H,3H2,1-2H3.
What are the key properties of N-[(2-bromo-4-chlorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine?
N-[(2-bromo-4-chlorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine has a molecular weight of 344.71 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-chlorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 114024435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).