3-[1-benzothiophen-3-yl(methylamino)methyl]aniline

C16H16N2S — CID 116951922

IUPAC3-[1-benzothiophen-3-yl(methylamino)methyl]aniline
SMILESCNC(c1cccc(N)c1)c1csc2ccccc12
InChIInChI=1S/C16H16N2S/c1-18-16(11-5-4-6-12(17)9-11)14-10-19-15-8-3-2-7-13(14)15/h2-10,16,18H,17H2,1H3
InChIKeyXCMOQVGJGIWASO-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.79
Rot. Bonds3

About 3-[1-benzothiophen-3-yl(methylamino)methyl]aniline

3-[1-benzothiophen-3-yl(methylamino)methyl]aniline (PubChem CID 116951922) has the molecular formula C16H16N2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 3-[1-benzothiophen-3-yl(methylamino)methyl]aniline.

Molecular Properties

Compound Name3-[1-benzothiophen-3-yl(methylamino)methyl]aniline
PubChem CID116951922
Molecular FormulaC16H16N2S
Molecular Weight268.38 g/mol
Exact Mass268.10
IUPAC Name3-[1-benzothiophen-3-yl(methylamino)methyl]aniline
SMILESCNC(c1cccc(N)c1)c1csc2ccccc12
InChIInChI=1S/C16H16N2S/c1-18-16(11-5-4-6-12(17)9-11)14-10-19-15-8-3-2-7-13(14)15/h2-10,16,18H,17H2,1H3
InChIKeyXCMOQVGJGIWASO-UHFFFAOYSA-N
XLogP3.79
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-[1-benzothiophen-3-yl(methylamino)methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-benzothiophen-3-yl)-1-(4-chloro-3-fluorophenyl)-N-methylmethanamine
CID 107998605
1-(1-benzothiophen-3-yl)-1-(2,3-dimethylphenyl)-N-methylmethanamine
CID 43485809
1-(1-benzothiophen-3-yl)-1-(2-iodophenyl)-N-methylmethanamine
CID 43485769
1-(1-benzothiophen-3-yl)-1-(2-chloro-4,5-dimethylphenyl)-N-methylmethanamine
CID 115483920
1-(1-benzothiophen-3-yl)-1-(2,5-dimethylfuran-3-yl)-N-methylmethanamine
CID 43485732
1-(1-benzothiophen-3-yl)-1-(5-fluoro-2-methylphenyl)-N-methylmethanamine
CID 63049999
3-[methylamino-(2,3,4-trimethylphenyl)methyl]aniline
CID 116951923
1-(1-benzothiophen-3-yl)-N-methyl-1-(2,4,5-trimethylfuran-3-yl)methanamine
CID 65151844
3-[methylamino-(3-methylthiophen-2-yl)methyl]aniline
CID 116951934
1-(1-benzothiophen-3-yl)-N-methyl-1-(1H-pyrazol-5-yl)methanamine
CID 114994005
3-[methylamino-(2-methyl-5-propan-2-ylphenyl)methyl]aniline
CID 116951893
1-(1-benzothiophen-3-yl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine
CID 105043669

Frequently Asked Questions

What is the IUPAC name of 3-[1-benzothiophen-3-yl(methylamino)methyl]aniline?
The IUPAC name of 3-[1-benzothiophen-3-yl(methylamino)methyl]aniline (CID 116951922) is 3-[1-benzothiophen-3-yl(methylamino)methyl]aniline.
What is the SMILES notation for 3-[1-benzothiophen-3-yl(methylamino)methyl]aniline?
The canonical SMILES for 3-[1-benzothiophen-3-yl(methylamino)methyl]aniline is CNC(c1cccc(N)c1)c1csc2ccccc12.
What is the InChIKey of 3-[1-benzothiophen-3-yl(methylamino)methyl]aniline?
The InChIKey is XCMOQVGJGIWASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2S/c1-18-16(11-5-4-6-12(17)9-11)14-10-19-15-8-3-2-7-13(14)15/h2-10,16,18H,17H2,1H3.
What are the key properties of 3-[1-benzothiophen-3-yl(methylamino)methyl]aniline?
3-[1-benzothiophen-3-yl(methylamino)methyl]aniline has a molecular weight of 268.38 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-benzothiophen-3-yl(methylamino)methyl]aniline is sourced from PubChem (CID 116951922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).