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

C14H13Cl4NOS — CID 107961285

IUPACN-[(2,5-dichloro-4-methoxyphenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1cc(Cl)c(OC)cc1Cl)c1cc(Cl)sc1Cl
InChIInChI=1S/C14H13Cl4NOS/c1-3-19-13(8-5-12(17)21-14(8)18)7-4-10(16)11(20-2)6-9(7)15/h4-6,13,19H,3H2,1-2H3
InChIKeyBAAPIARMOYBPNN-UHFFFAOYSA-N
MW385.14 g/mol
LogP6.07
Rot. Bonds5

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

N-[(2,5-dichloro-4-methoxyphenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine (PubChem CID 107961285) has the molecular formula C14H13Cl4NOS and a molecular weight of 385.14 g/mol. Its IUPAC name is N-[(2,5-dichloro-4-methoxyphenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2,5-dichloro-4-methoxyphenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine
PubChem CID107961285
Molecular FormulaC14H13Cl4NOS
Molecular Weight385.14 g/mol
Exact Mass382.95
IUPAC NameN-[(2,5-dichloro-4-methoxyphenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1cc(Cl)c(OC)cc1Cl)c1cc(Cl)sc1Cl
InChIInChI=1S/C14H13Cl4NOS/c1-3-19-13(8-5-12(17)21-14(8)18)7-4-10(16)11(20-2)6-9(7)15/h4-6,13,19H,3H2,1-2H3
InChIKeyBAAPIARMOYBPNN-UHFFFAOYSA-N
XLogP6.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.14
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2,4-dichlorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine
CID 43493036
N-[(2-chloro-5-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine
CID 107969347
N-[(2,5-dichlorothiophen-3-yl)-(3-methoxyphenyl)methyl]ethanamine
CID 43493094
N-[(2,5-dichlorothiophen-3-yl)-(4-methoxy-1-propylpyrazol-5-yl)methyl]ethanamine
CID 107969232
N-[(2,5-dichlorothiophen-3-yl)-[4-(2-methoxyethyl)phenyl]methyl]ethanamine
CID 107960737
N-[(2,5-dichlorothiophen-3-yl)-naphthalen-1-ylmethyl]ethanamine
CID 43493136
N-[(2-bromophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine
CID 43493123
N-[(5-bromo-2-methylthiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine
CID 107961101
N-[(2,5-dichlorothiophen-3-yl)-(4-propan-2-yloxyphenyl)methyl]ethanamine
CID 107960770
1-(2,5-dichlorothiophen-3-yl)-N-ethylethanamine
CID 43493044
N-[(2,5-dichlorothiophen-3-yl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 65237651
N-[(2,5-dichlorothiophen-3-yl)-(3-ethoxyphenyl)methyl]ethanamine
CID 107968848

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dichloro-4-methoxyphenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine?
The IUPAC name of N-[(2,5-dichloro-4-methoxyphenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine (CID 107961285) is N-[(2,5-dichloro-4-methoxyphenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2,5-dichloro-4-methoxyphenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(2,5-dichloro-4-methoxyphenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine is CCNC(c1cc(Cl)c(OC)cc1Cl)c1cc(Cl)sc1Cl.
What is the InChIKey of N-[(2,5-dichloro-4-methoxyphenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine?
The InChIKey is BAAPIARMOYBPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl4NOS/c1-3-19-13(8-5-12(17)21-14(8)18)7-4-10(16)11(20-2)6-9(7)15/h4-6,13,19H,3H2,1-2H3.
What are the key properties of N-[(2,5-dichloro-4-methoxyphenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine?
N-[(2,5-dichloro-4-methoxyphenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine has a molecular weight of 385.14 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dichloro-4-methoxyphenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 107961285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).