N-[(2-chloro-4,5-dimethylphenyl)-(5-chlorothiophen-2-yl)methyl]ethanamine

C15H17Cl2NS — CID 115483998

IUPACN-[(2-chloro-4,5-dimethylphenyl)-(5-chlorothiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Cl)s1)c1cc(C)c(C)cc1Cl
InChIInChI=1S/C15H17Cl2NS/c1-4-18-15(13-5-6-14(17)19-13)11-7-9(2)10(3)8-12(11)16/h5-8,15,18H,4H2,1-3H3
InChIKeyNBJBPQFINJXUHS-UHFFFAOYSA-N
MW314.28 g/mol
LogP5.37
Rot. Bonds4

About N-[(2-chloro-4,5-dimethylphenyl)-(5-chlorothiophen-2-yl)methyl]ethanamine

N-[(2-chloro-4,5-dimethylphenyl)-(5-chlorothiophen-2-yl)methyl]ethanamine (PubChem CID 115483998) has the molecular formula C15H17Cl2NS and a molecular weight of 314.28 g/mol. Its IUPAC name is N-[(2-chloro-4,5-dimethylphenyl)-(5-chlorothiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-4,5-dimethylphenyl)-(5-chlorothiophen-2-yl)methyl]ethanamine
PubChem CID115483998
Molecular FormulaC15H17Cl2NS
Molecular Weight314.28 g/mol
Exact Mass313.05
IUPAC NameN-[(2-chloro-4,5-dimethylphenyl)-(5-chlorothiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Cl)s1)c1cc(C)c(C)cc1Cl
InChIInChI=1S/C15H17Cl2NS/c1-4-18-15(13-5-6-14(17)19-13)11-7-9(2)10(3)8-12(11)16/h5-8,15,18H,4H2,1-3H3
InChIKeyNBJBPQFINJXUHS-UHFFFAOYSA-N
XLogP5.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.28
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-chloro-4,5-dimethylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 115484092
N-[(2-bromo-5-methylphenyl)-(5-chlorothiophen-2-yl)methyl]ethanamine
CID 81110691
N-[(4-chloro-2-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]ethanamine
CID 43492027
N-[(2-chloro-4,5-dimethylphenyl)-phenylmethyl]ethanamine
CID 115484059
N-[(2-chloro-4,5-dimethylphenyl)-(4-chlorophenyl)methyl]ethanamine
CID 115484011
N-[(5-chlorothiophen-2-yl)-(3-ethyl-6-methylpyridazin-4-yl)methyl]ethanamine
CID 105173432
N-[(5-chlorothiophen-2-yl)-(3,5-dichlorophenyl)methyl]ethanamine
CID 43492083
N-[(5-chlorothiophen-2-yl)-(1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 102804284
N-[(2-chloro-4,5-dimethylphenyl)-(2-chloro-4-fluorophenyl)methyl]ethanamine
CID 115484037
N-[(4-butan-2-ylphenyl)-(5-chlorothiophen-2-yl)methyl]ethanamine
CID 63507930
N-[(2-bromofuran-3-yl)-(5-chlorothiophen-2-yl)methyl]ethanamine
CID 106851640
N-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethyl]ethanamine
CID 43491982

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4,5-dimethylphenyl)-(5-chlorothiophen-2-yl)methyl]ethanamine?
The IUPAC name of N-[(2-chloro-4,5-dimethylphenyl)-(5-chlorothiophen-2-yl)methyl]ethanamine (CID 115483998) is N-[(2-chloro-4,5-dimethylphenyl)-(5-chlorothiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-chloro-4,5-dimethylphenyl)-(5-chlorothiophen-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-chloro-4,5-dimethylphenyl)-(5-chlorothiophen-2-yl)methyl]ethanamine is CCNC(c1ccc(Cl)s1)c1cc(C)c(C)cc1Cl.
What is the InChIKey of N-[(2-chloro-4,5-dimethylphenyl)-(5-chlorothiophen-2-yl)methyl]ethanamine?
The InChIKey is NBJBPQFINJXUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2NS/c1-4-18-15(13-5-6-14(17)19-13)11-7-9(2)10(3)8-12(11)16/h5-8,15,18H,4H2,1-3H3.
What are the key properties of N-[(2-chloro-4,5-dimethylphenyl)-(5-chlorothiophen-2-yl)methyl]ethanamine?
N-[(2-chloro-4,5-dimethylphenyl)-(5-chlorothiophen-2-yl)methyl]ethanamine has a molecular weight of 314.28 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4,5-dimethylphenyl)-(5-chlorothiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 115483998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).