N-[1-benzothiophen-7-yl-(3,4-dimethylphenyl)methyl]ethanamine

C19H21NS — CID 105021991

IUPACN-[1-benzothiophen-7-yl-(3,4-dimethylphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(C)c(C)c1)c1cccc2ccsc12
InChIInChI=1S/C19H21NS/c1-4-20-18(16-9-8-13(2)14(3)12-16)17-7-5-6-15-10-11-21-19(15)17/h5-12,18,20H,4H2,1-3H3
InChIKeyVHONPXCOAJLTEA-UHFFFAOYSA-N
MW295.45 g/mol
LogP5.22
Rot. Bonds4

About N-[1-benzothiophen-7-yl-(3,4-dimethylphenyl)methyl]ethanamine

N-[1-benzothiophen-7-yl-(3,4-dimethylphenyl)methyl]ethanamine (PubChem CID 105021991) has the molecular formula C19H21NS and a molecular weight of 295.45 g/mol. Its IUPAC name is N-[1-benzothiophen-7-yl-(3,4-dimethylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[1-benzothiophen-7-yl-(3,4-dimethylphenyl)methyl]ethanamine
PubChem CID105021991
Molecular FormulaC19H21NS
Molecular Weight295.45 g/mol
Exact Mass295.14
IUPAC NameN-[1-benzothiophen-7-yl-(3,4-dimethylphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(C)c(C)c1)c1cccc2ccsc12
InChIInChI=1S/C19H21NS/c1-4-20-18(16-9-8-13(2)14(3)12-16)17-7-5-6-15-10-11-21-19(15)17/h5-12,18,20H,4H2,1-3H3
InChIKeyVHONPXCOAJLTEA-UHFFFAOYSA-N
XLogP5.22
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 ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-benzothiophen-7-yl-(4-bromo-3-fluorophenyl)methyl]ethanamine
CID 105022096
N-[1-benzothiophen-7-yl(pyridazin-4-yl)methyl]ethanamine
CID 105172732
N-[1-benzothiophen-7-yl-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 81153707
[1-benzothiophen-7-yl-(3-fluoro-4-methylphenyl)methyl]hydrazine
CID 105201464
N-[1-benzothiophen-7-yl(pyridin-2-yl)methyl]ethanamine
CID 81153684
N-[1-benzothiophen-7-yl-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 105022095
N-[1-benzothiophen-7-yl-(3-ethyl-1-methylpyrazol-5-yl)methyl]ethanamine
CID 105172877
1-(1-benzothiophen-7-yl)-2-(3,4-dimethylphenyl)-N-methylethanamine
CID 81128451
N-[1-benzothiophen-7-yl-(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
CID 105172840
1-(1-benzothiophen-7-yl)-N-methyl-1-(3-methylphenyl)methanamine
CID 81153387
N-[(3,4-dimethylphenyl)-(2-methyl-3-pyridinyl)methyl]ethanamine
CID 105140352
N-[(2,5-dimethylphenyl)-(3,4-dimethylphenyl)methyl]ethanamine
CID 43487964

Frequently Asked Questions

What is the IUPAC name of N-[1-benzothiophen-7-yl-(3,4-dimethylphenyl)methyl]ethanamine?
The IUPAC name of N-[1-benzothiophen-7-yl-(3,4-dimethylphenyl)methyl]ethanamine (CID 105021991) is N-[1-benzothiophen-7-yl-(3,4-dimethylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[1-benzothiophen-7-yl-(3,4-dimethylphenyl)methyl]ethanamine?
The canonical SMILES for N-[1-benzothiophen-7-yl-(3,4-dimethylphenyl)methyl]ethanamine is CCNC(c1ccc(C)c(C)c1)c1cccc2ccsc12.
What is the InChIKey of N-[1-benzothiophen-7-yl-(3,4-dimethylphenyl)methyl]ethanamine?
The InChIKey is VHONPXCOAJLTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NS/c1-4-20-18(16-9-8-13(2)14(3)12-16)17-7-5-6-15-10-11-21-19(15)17/h5-12,18,20H,4H2,1-3H3.
What are the key properties of N-[1-benzothiophen-7-yl-(3,4-dimethylphenyl)methyl]ethanamine?
N-[1-benzothiophen-7-yl-(3,4-dimethylphenyl)methyl]ethanamine has a molecular weight of 295.45 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzothiophen-7-yl-(3,4-dimethylphenyl)methyl]ethanamine is sourced from PubChem (CID 105021991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).