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

C14H14Br2ClNS — CID 81291295

IUPACN-[(4-bromo-3-chlorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)c(Cl)c1)c1cc(C)c(Br)s1
InChIInChI=1S/C14H14Br2ClNS/c1-3-18-13(12-6-8(2)14(16)19-12)9-4-5-10(15)11(17)7-9/h4-7,13,18H,3H2,1-2H3
InChIKeyFUQWQUQTDHMHMU-UHFFFAOYSA-N
MW423.60 g/mol
LogP5.93
Rot. Bonds4

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

N-[(4-bromo-3-chlorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine (PubChem CID 81291295) has the molecular formula C14H14Br2ClNS and a molecular weight of 423.60 g/mol. Its IUPAC name is N-[(4-bromo-3-chlorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-3-chlorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine
PubChem CID81291295
Molecular FormulaC14H14Br2ClNS
Molecular Weight423.60 g/mol
Exact Mass420.89
IUPAC NameN-[(4-bromo-3-chlorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)c(Cl)c1)c1cc(C)c(Br)s1
InChIInChI=1S/C14H14Br2ClNS/c1-3-18-13(12-6-8(2)14(16)19-12)9-4-5-10(15)11(17)7-9/h4-7,13,18H,3H2,1-2H3
InChIKeyFUQWQUQTDHMHMU-UHFFFAOYSA-N
XLogP5.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromo-4-methylthiophen-2-yl)-(3,4-dichlorophenyl)methyl]propan-1-amine
CID 79982180
N-[(4-bromo-5-chlorothiophen-2-yl)-(3-chloro-4-methylphenyl)methyl]ethanamine
CID 102828588
N-[(5-bromo-4-methylthiophen-2-yl)-(4-butylphenyl)methyl]ethanamine
CID 79977205
N-[(5-bromo-4-methylthiophen-2-yl)-(4-propan-2-yloxyphenyl)methyl]ethanamine
CID 79977353
N-[(4,5-dibromothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine
CID 80533737
N-[(5-bromo-4-methylthiophen-2-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]ethanamine
CID 79982109
N-[(5-bromo-4-methylthiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
CID 79977080
N-[(4-bromo-3-chlorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 81290003
N-[(4-bromo-3-chlorophenyl)-(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 81290677
N-[(5-bromo-4-methylthiophen-2-yl)-(5-bromothiophen-3-yl)methyl]ethanamine
CID 107961140
N-[(4-chloro-3-methoxyphenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 105007128
N-[(5-bromo-4-methylthiophen-2-yl)-(2,3-dihydro-1-benzofuran-5-yl)methyl]ethanamine
CID 79981650

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-chlorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-3-chlorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine (CID 81291295) is N-[(4-bromo-3-chlorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-3-chlorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-3-chlorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine is CCNC(c1ccc(Br)c(Cl)c1)c1cc(C)c(Br)s1.
What is the InChIKey of N-[(4-bromo-3-chlorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine?
The InChIKey is FUQWQUQTDHMHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2ClNS/c1-3-18-13(12-6-8(2)14(16)19-12)9-4-5-10(15)11(17)7-9/h4-7,13,18H,3H2,1-2H3.
What are the key properties of N-[(4-bromo-3-chlorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine?
N-[(4-bromo-3-chlorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine has a molecular weight of 423.60 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-chlorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 81291295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).