1-(1-benzothiophen-3-yl)-2-(3,5-dimethylphenyl)-N-methylethanamine

C19H21NS — CID 115800455

IUPAC1-(1-benzothiophen-3-yl)-2-(3,5-dimethylphenyl)-N-methylethanamine
SMILESCNC(Cc1cc(C)cc(C)c1)c1csc2ccccc12
InChIInChI=1S/C19H21NS/c1-13-8-14(2)10-15(9-13)11-18(20-3)17-12-21-19-7-5-4-6-16(17)19/h4-10,12,18,20H,11H2,1-3H3
InChIKeyBARPOKCFDJOTBB-UHFFFAOYSA-N
MW295.45 g/mol
LogP5.02
Rot. Bonds4

About 1-(1-benzothiophen-3-yl)-2-(3,5-dimethylphenyl)-N-methylethanamine

1-(1-benzothiophen-3-yl)-2-(3,5-dimethylphenyl)-N-methylethanamine (PubChem CID 115800455) has the molecular formula C19H21NS and a molecular weight of 295.45 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-2-(3,5-dimethylphenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-2-(3,5-dimethylphenyl)-N-methylethanamine
PubChem CID115800455
Molecular FormulaC19H21NS
Molecular Weight295.45 g/mol
Exact Mass295.14
IUPAC Name1-(1-benzothiophen-3-yl)-2-(3,5-dimethylphenyl)-N-methylethanamine
SMILESCNC(Cc1cc(C)cc(C)c1)c1csc2ccccc12
InChIInChI=1S/C19H21NS/c1-13-8-14(2)10-15(9-13)11-18(20-3)17-12-21-19-7-5-4-6-16(17)19/h4-10,12,18,20H,11H2,1-3H3
InChIKeyBARPOKCFDJOTBB-UHFFFAOYSA-N
XLogP5.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.45
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-benzothiophen-3-yl)-2-(3-chlorophenyl)-N-methylethanamine
CID 63507542
1-(1-benzothiophen-3-yl)-N-methyl-2-(5-methyl-2-pyridinyl)ethanamine
CID 66447520
1-(1-benzothiophen-3-yl)-N-methyl-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 105019355
1-(1-benzothiophen-3-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine
CID 115830435
1-(1-benzothiophen-3-yl)-N-methyl-2-(3-methyl-2-pyridinyl)ethanamine
CID 66447856
1-(1-benzothiophen-3-yl)-N-methylpropane-1,3-diamine
CID 116948479
3-(1-benzothiophen-3-yl)-3-(methylamino)propan-1-ol
CID 116952885
4-(1-benzothiophen-3-yl)-4-(methylamino)butan-1-ol
CID 116953028
1-(1-benzothiophen-2-yl)-2-(3,5-dimethylphenyl)-N-methylethanamine
CID 115800832
1-(1-benzothiophen-3-yl)-N,3,4,4-tetramethylpentan-1-amine
CID 63833773
1-(1-benzothiophen-3-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine
CID 104999166
2-(1-benzothiophen-3-yl)-1-(2-fluoro-5-methylphenyl)-N-methylethanamine
CID 115823769

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-2-(3,5-dimethylphenyl)-N-methylethanamine?
The IUPAC name of 1-(1-benzothiophen-3-yl)-2-(3,5-dimethylphenyl)-N-methylethanamine (CID 115800455) is 1-(1-benzothiophen-3-yl)-2-(3,5-dimethylphenyl)-N-methylethanamine.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-2-(3,5-dimethylphenyl)-N-methylethanamine?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-2-(3,5-dimethylphenyl)-N-methylethanamine is CNC(Cc1cc(C)cc(C)c1)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-2-(3,5-dimethylphenyl)-N-methylethanamine?
The InChIKey is BARPOKCFDJOTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NS/c1-13-8-14(2)10-15(9-13)11-18(20-3)17-12-21-19-7-5-4-6-16(17)19/h4-10,12,18,20H,11H2,1-3H3.
What are the key properties of 1-(1-benzothiophen-3-yl)-2-(3,5-dimethylphenyl)-N-methylethanamine?
1-(1-benzothiophen-3-yl)-2-(3,5-dimethylphenyl)-N-methylethanamine has a molecular weight of 295.45 g/mol, XLogP of 5.02, 4 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)-2-(3,5-dimethylphenyl)-N-methylethanamine is sourced from PubChem (CID 115800455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).