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

C13H11Cl4NS — CID 43493036

IUPACN-[(2,4-dichlorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Cl)cc1Cl)c1cc(Cl)sc1Cl
InChIInChI=1S/C13H11Cl4NS/c1-2-18-12(9-6-11(16)19-13(9)17)8-4-3-7(14)5-10(8)15/h3-6,12,18H,2H2,1H3
InChIKeyRTRLHJUCEFBBPZ-UHFFFAOYSA-N
MW355.12 g/mol
LogP6.06
Rot. Bonds4

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

N-[(2,4-dichlorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine (PubChem CID 43493036) has the molecular formula C13H11Cl4NS and a molecular weight of 355.12 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine
PubChem CID43493036
Molecular FormulaC13H11Cl4NS
Molecular Weight355.12 g/mol
Exact Mass352.94
IUPAC NameN-[(2,4-dichlorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Cl)cc1Cl)c1cc(Cl)sc1Cl
InChIInChI=1S/C13H11Cl4NS/c1-2-18-12(9-6-11(16)19-13(9)17)8-4-3-7(14)5-10(8)15/h3-6,12,18H,2H2,1H3
InChIKeyRTRLHJUCEFBBPZ-UHFFFAOYSA-N
XLogP6.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.12
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-chloro-5-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine
CID 107969347
N-[(2,5-dichloro-4-methoxyphenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine
CID 107961285
N-[(2-bromophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine
CID 43493123
N-[(2,5-dichlorothiophen-3-yl)-naphthalen-1-ylmethyl]ethanamine
CID 43493136
N-[(2,4-dibromophenyl)-(2,4-dichlorophenyl)methyl]ethanamine
CID 107950513
N-[(5-bromo-2-methylthiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine
CID 107961101
N-[(2,5-dibromophenyl)-(2,4-dichlorophenyl)methyl]ethanamine
CID 43489635
N-[(2,5-dichlorothiophen-3-yl)-(4-propan-2-yloxyphenyl)methyl]ethanamine
CID 107960770
N-[bis(2,5-dichlorophenyl)methyl]ethanamine
CID 43493009
1-(2,5-dichlorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylmethanamine
CID 43486861
N-[(2,4-dichlorophenyl)-(3,5-difluorophenyl)methyl]ethanamine
CID 63502767
N-[(2,4-dichlorophenyl)-(4-methyl-3-pyridinyl)methyl]ethanamine
CID 105006477

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine?
The IUPAC name of N-[(2,4-dichlorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine (CID 43493036) is N-[(2,4-dichlorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2,4-dichlorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(2,4-dichlorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine is CCNC(c1ccc(Cl)cc1Cl)c1cc(Cl)sc1Cl.
What is the InChIKey of N-[(2,4-dichlorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine?
The InChIKey is RTRLHJUCEFBBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl4NS/c1-2-18-12(9-6-11(16)19-13(9)17)8-4-3-7(14)5-10(8)15/h3-6,12,18H,2H2,1H3.
What are the key properties of N-[(2,4-dichlorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine?
N-[(2,4-dichlorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine has a molecular weight of 355.12 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 43493036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).