1-(1-benzothiophen-3-yl)-1-(2-chloro-4,5-dimethylphenyl)-N-methylmethanamine

C18H18ClNS — CID 115483920

IUPAC1-(1-benzothiophen-3-yl)-1-(2-chloro-4,5-dimethylphenyl)-N-methylmethanamine
SMILESCNC(c1cc(C)c(C)cc1Cl)c1csc2ccccc12
InChIInChI=1S/C18H18ClNS/c1-11-8-14(16(19)9-12(11)2)18(20-3)15-10-21-17-7-5-4-6-13(15)17/h4-10,18,20H,1-3H3
InChIKeyRJIFVAZXRUTYDD-UHFFFAOYSA-N
MW315.87 g/mol
LogP5.48
Rot. Bonds3

About 1-(1-benzothiophen-3-yl)-1-(2-chloro-4,5-dimethylphenyl)-N-methylmethanamine

1-(1-benzothiophen-3-yl)-1-(2-chloro-4,5-dimethylphenyl)-N-methylmethanamine (PubChem CID 115483920) has the molecular formula C18H18ClNS and a molecular weight of 315.87 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-1-(2-chloro-4,5-dimethylphenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-1-(2-chloro-4,5-dimethylphenyl)-N-methylmethanamine
PubChem CID115483920
Molecular FormulaC18H18ClNS
Molecular Weight315.87 g/mol
Exact Mass315.08
IUPAC Name1-(1-benzothiophen-3-yl)-1-(2-chloro-4,5-dimethylphenyl)-N-methylmethanamine
SMILESCNC(c1cc(C)c(C)cc1Cl)c1csc2ccccc12
InChIInChI=1S/C18H18ClNS/c1-11-8-14(16(19)9-12(11)2)18(20-3)15-10-21-17-7-5-4-6-13(15)17/h4-10,18,20H,1-3H3
InChIKeyRJIFVAZXRUTYDD-UHFFFAOYSA-N
XLogP5.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.87
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-benzothiophen-3-yl)-1-(5-fluoro-2-methylphenyl)-N-methylmethanamine
CID 63049999
1-(1-benzothiophen-3-yl)-1-(2,3-dimethylphenyl)-N-methylmethanamine
CID 43485809
1-(1-benzothiophen-3-yl)-1-(4-chloro-3-fluorophenyl)-N-methylmethanamine
CID 107998605
1-(1-benzothiophen-3-yl)-1-(2,5-dimethylfuran-3-yl)-N-methylmethanamine
CID 43485732
1-(1-benzothiophen-3-yl)-1-(2-iodophenyl)-N-methylmethanamine
CID 43485769
1-(1-benzothiophen-3-yl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylmethanamine
CID 105046623
1-(1-benzothiophen-3-yl)-N-methyl-1-(2,4,5-trimethylfuran-3-yl)methanamine
CID 65151844
1-(2-chloro-4,5-dimethylphenyl)-1-(2-fluoro-3-methylphenyl)-N-methylmethanamine
CID 115483965
[1-benzothiophen-3-yl-(2-chloro-5-fluorophenyl)methyl]hydrazine
CID 105398126
3-[1-benzothiophen-3-yl(methylamino)methyl]aniline
CID 116951922
N-[1-benzothiophen-3-yl-(2-chloro-5-fluorophenyl)methyl]ethanamine
CID 105396957
1-benzothiophen-3-yl-(2,4,5-trimethylphenyl)methanamine
CID 104990399

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-1-(2-chloro-4,5-dimethylphenyl)-N-methylmethanamine?
The IUPAC name of 1-(1-benzothiophen-3-yl)-1-(2-chloro-4,5-dimethylphenyl)-N-methylmethanamine (CID 115483920) is 1-(1-benzothiophen-3-yl)-1-(2-chloro-4,5-dimethylphenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-1-(2-chloro-4,5-dimethylphenyl)-N-methylmethanamine?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-1-(2-chloro-4,5-dimethylphenyl)-N-methylmethanamine is CNC(c1cc(C)c(C)cc1Cl)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-1-(2-chloro-4,5-dimethylphenyl)-N-methylmethanamine?
The InChIKey is RJIFVAZXRUTYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNS/c1-11-8-14(16(19)9-12(11)2)18(20-3)15-10-21-17-7-5-4-6-13(15)17/h4-10,18,20H,1-3H3.
What are the key properties of 1-(1-benzothiophen-3-yl)-1-(2-chloro-4,5-dimethylphenyl)-N-methylmethanamine?
1-(1-benzothiophen-3-yl)-1-(2-chloro-4,5-dimethylphenyl)-N-methylmethanamine has a molecular weight of 315.87 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-1-(2-chloro-4,5-dimethylphenyl)-N-methylmethanamine is sourced from PubChem (CID 115483920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).