N-[(5-bromo-4-chlorothiophen-2-yl)-(2-bromo-3-methylphenyl)methyl]ethanamine

C14H14Br2ClNS — CID 107982085

IUPACN-[(5-bromo-4-chlorothiophen-2-yl)-(2-bromo-3-methylphenyl)methyl]ethanamine
SMILESCCNC(c1cc(Cl)c(Br)s1)c1cccc(C)c1Br
InChIInChI=1S/C14H14Br2ClNS/c1-3-18-13(11-7-10(17)14(16)19-11)9-6-4-5-8(2)12(9)15/h4-7,13,18H,3H2,1-2H3
InChIKeyQBPQCIPHKSOPAI-UHFFFAOYSA-N
MW423.60 g/mol
LogP5.93
Rot. Bonds4

About N-[(5-bromo-4-chlorothiophen-2-yl)-(2-bromo-3-methylphenyl)methyl]ethanamine

N-[(5-bromo-4-chlorothiophen-2-yl)-(2-bromo-3-methylphenyl)methyl]ethanamine (PubChem CID 107982085) has the molecular formula C14H14Br2ClNS and a molecular weight of 423.60 g/mol. Its IUPAC name is N-[(5-bromo-4-chlorothiophen-2-yl)-(2-bromo-3-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-4-chlorothiophen-2-yl)-(2-bromo-3-methylphenyl)methyl]ethanamine
PubChem CID107982085
Molecular FormulaC14H14Br2ClNS
Molecular Weight423.60 g/mol
Exact Mass420.89
IUPAC NameN-[(5-bromo-4-chlorothiophen-2-yl)-(2-bromo-3-methylphenyl)methyl]ethanamine
SMILESCCNC(c1cc(Cl)c(Br)s1)c1cccc(C)c1Br
InChIInChI=1S/C14H14Br2ClNS/c1-3-18-13(11-7-10(17)14(16)19-11)9-6-4-5-8(2)12(9)15/h4-7,13,18H,3H2,1-2H3
InChIKeyQBPQCIPHKSOPAI-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-[(2-bromo-3-methylphenyl)-(5-chloro-4-methylthiophen-2-yl)methyl]ethanamine
CID 107982142
N-[(5-bromo-4-chlorothiophen-2-yl)-(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 80531167
N-[(4,5-dibromothiophen-2-yl)-(2-methylphenyl)methyl]ethanamine
CID 80533829
N-[(5-bromo-4-chlorothiophen-2-yl)-(3-methylthiophen-2-yl)methyl]ethanamine
CID 80531359
N-[(2-bromo-3-methylphenyl)-(3-chlorophenyl)methyl]ethanamine
CID 107984777
N-[(2-bromo-3-methylphenyl)-(5-bromo-2-methylthiophen-3-yl)methyl]ethanamine
CID 107982055
1-(5-bromo-4-chlorothiophen-2-yl)-N-methyl-1-(2-methylphenyl)methanamine
CID 80531204
N-[(5-bromo-4-chlorothiophen-2-yl)-(2-bromo-6-fluorophenyl)methyl]ethanamine
CID 114559092
N-[1-benzothiophen-2-yl-(5-bromo-4-chlorothiophen-2-yl)methyl]ethanamine
CID 80531171
N-[(2-bromophenyl)-(5-chloro-4-methylthiophen-2-yl)methyl]ethanamine
CID 102763887
N-[(2-bromo-3-methylphenyl)-(5-chloro-2-methoxyphenyl)methyl]ethanamine
CID 107982128
N-[(4,5-dibromothiophen-2-yl)-(2,6-dichlorophenyl)methyl]ethanamine
CID 80533967

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-4-chlorothiophen-2-yl)-(2-bromo-3-methylphenyl)methyl]ethanamine?
The IUPAC name of N-[(5-bromo-4-chlorothiophen-2-yl)-(2-bromo-3-methylphenyl)methyl]ethanamine (CID 107982085) is N-[(5-bromo-4-chlorothiophen-2-yl)-(2-bromo-3-methylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(5-bromo-4-chlorothiophen-2-yl)-(2-bromo-3-methylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(5-bromo-4-chlorothiophen-2-yl)-(2-bromo-3-methylphenyl)methyl]ethanamine is CCNC(c1cc(Cl)c(Br)s1)c1cccc(C)c1Br.
What is the InChIKey of N-[(5-bromo-4-chlorothiophen-2-yl)-(2-bromo-3-methylphenyl)methyl]ethanamine?
The InChIKey is QBPQCIPHKSOPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2ClNS/c1-3-18-13(11-7-10(17)14(16)19-11)9-6-4-5-8(2)12(9)15/h4-7,13,18H,3H2,1-2H3.
What are the key properties of N-[(5-bromo-4-chlorothiophen-2-yl)-(2-bromo-3-methylphenyl)methyl]ethanamine?
N-[(5-bromo-4-chlorothiophen-2-yl)-(2-bromo-3-methylphenyl)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-[(5-bromo-4-chlorothiophen-2-yl)-(2-bromo-3-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 107982085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).