N-[(4,5-dibromothiophen-2-yl)-(3,5-dichlorophenyl)methyl]ethanamine

C13H11Br2Cl2NS — CID 80533941

IUPACN-[(4,5-dibromothiophen-2-yl)-(3,5-dichlorophenyl)methyl]ethanamine
SMILESCCNC(c1cc(Cl)cc(Cl)c1)c1cc(Br)c(Br)s1
InChIInChI=1S/C13H11Br2Cl2NS/c1-2-18-12(11-6-10(14)13(15)19-11)7-3-8(16)5-9(17)4-7/h3-6,12,18H,2H2,1H3
InChIKeyKBCPTHFKXIPVKB-UHFFFAOYSA-N
MW444.02 g/mol
LogP6.28
Rot. Bonds4

About N-[(4,5-dibromothiophen-2-yl)-(3,5-dichlorophenyl)methyl]ethanamine

N-[(4,5-dibromothiophen-2-yl)-(3,5-dichlorophenyl)methyl]ethanamine (PubChem CID 80533941) has the molecular formula C13H11Br2Cl2NS and a molecular weight of 444.02 g/mol. Its IUPAC name is N-[(4,5-dibromothiophen-2-yl)-(3,5-dichlorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4,5-dibromothiophen-2-yl)-(3,5-dichlorophenyl)methyl]ethanamine
PubChem CID80533941
Molecular FormulaC13H11Br2Cl2NS
Molecular Weight444.02 g/mol
Exact Mass440.84
IUPAC NameN-[(4,5-dibromothiophen-2-yl)-(3,5-dichlorophenyl)methyl]ethanamine
SMILESCCNC(c1cc(Cl)cc(Cl)c1)c1cc(Br)c(Br)s1
InChIInChI=1S/C13H11Br2Cl2NS/c1-2-18-12(11-6-10(14)13(15)19-11)7-3-8(16)5-9(17)4-7/h3-6,12,18H,2H2,1H3
InChIKeyKBCPTHFKXIPVKB-UHFFFAOYSA-N
XLogP6.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.02
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4,5-dibromothiophen-2-yl)-1-(3,5-dichlorophenyl)-N-methylmethanamine
CID 80532857
N-[(4,5-dibromothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine
CID 80533737
N-[(4,5-dibromothiophen-2-yl)-phenylmethyl]ethanamine
CID 80533895
N-[(3-bromo-4-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 80536183
N-[(4,5-dibromothiophen-2-yl)-(2,6-dichlorophenyl)methyl]ethanamine
CID 80533967
N-[(4-chloro-3-methoxyphenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 105007128
N-[(5-chlorothiophen-2-yl)-(3,5-dichlorophenyl)methyl]ethanamine
CID 43492083
N-[(4,5-dibromothiophen-2-yl)-(3-ethylphenyl)methyl]ethanamine
CID 105018887
N-[(3-chlorothiophen-2-yl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 80536325
N-[(4,5-dibromothiophen-2-yl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 80533963
N-[(5-bromothiophen-2-yl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 80533919
N-[(4,5-dibromothiophen-2-yl)-(4-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 81284616

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromothiophen-2-yl)-(3,5-dichlorophenyl)methyl]ethanamine?
The IUPAC name of N-[(4,5-dibromothiophen-2-yl)-(3,5-dichlorophenyl)methyl]ethanamine (CID 80533941) is N-[(4,5-dibromothiophen-2-yl)-(3,5-dichlorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(4,5-dibromothiophen-2-yl)-(3,5-dichlorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(4,5-dibromothiophen-2-yl)-(3,5-dichlorophenyl)methyl]ethanamine is CCNC(c1cc(Cl)cc(Cl)c1)c1cc(Br)c(Br)s1.
What is the InChIKey of N-[(4,5-dibromothiophen-2-yl)-(3,5-dichlorophenyl)methyl]ethanamine?
The InChIKey is KBCPTHFKXIPVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2Cl2NS/c1-2-18-12(11-6-10(14)13(15)19-11)7-3-8(16)5-9(17)4-7/h3-6,12,18H,2H2,1H3.
What are the key properties of N-[(4,5-dibromothiophen-2-yl)-(3,5-dichlorophenyl)methyl]ethanamine?
N-[(4,5-dibromothiophen-2-yl)-(3,5-dichlorophenyl)methyl]ethanamine has a molecular weight of 444.02 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromothiophen-2-yl)-(3,5-dichlorophenyl)methyl]ethanamine is sourced from PubChem (CID 80533941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).