N-[(2,3-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine

C19H25NS — CID 115850440

IUPACN-[(2,3-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cc2c(s1)CCCC2)c1cccc(C)c1C
InChIInChI=1S/C19H25NS/c1-4-20-19(16-10-7-8-13(2)14(16)3)18-12-15-9-5-6-11-17(15)21-18/h7-8,10,12,19-20H,4-6,9,11H2,1-3H3
InChIKeyDWYCPSDQKLQBNI-UHFFFAOYSA-N
MW299.48 g/mol
LogP4.94
Rot. Bonds4

About N-[(2,3-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine

N-[(2,3-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine (PubChem CID 115850440) has the molecular formula C19H25NS and a molecular weight of 299.48 g/mol. Its IUPAC name is N-[(2,3-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2,3-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine
PubChem CID115850440
Molecular FormulaC19H25NS
Molecular Weight299.48 g/mol
Exact Mass299.17
IUPAC NameN-[(2,3-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cc2c(s1)CCCC2)c1cccc(C)c1C
InChIInChI=1S/C19H25NS/c1-4-20-19(16-10-7-8-13(2)14(16)3)18-12-15-9-5-6-11-17(15)21-18/h7-8,10,12,19-20H,4-6,9,11H2,1-3H3
InChIKeyDWYCPSDQKLQBNI-UHFFFAOYSA-N
XLogP4.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.48
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(2,3-dimethylphenyl)methyl]ethanamine
CID 115850557
N-[5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(2-methylphenyl)methyl]ethanamine
CID 115795104
N-[(2,5-dimethylthiophen-3-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methyl]ethanamine
CID 43491846
N-[5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(4-fluoro-2-methylphenyl)methyl]ethanamine
CID 115852558
N-[1-benzothiophen-7-yl(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine
CID 105022091
N-[(2,5-dibromothiophen-3-yl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine
CID 43493157
N-[5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl(2,3-dihydro-1H-inden-5-yl)methyl]ethanamine
CID 43491715
N-[(2,3-dimethylphenyl)-(3,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 81157055
N-[5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(2-fluorophenyl)methyl]propan-1-amine
CID 115827907
N-[(3,4-difluorophenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine
CID 43491299
N-[(3-bromo-4-fluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine
CID 79722120
N-[(4-bromo-3-chloro-2-fluorophenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine
CID 106764437

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine?
The IUPAC name of N-[(2,3-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine (CID 115850440) is N-[(2,3-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2,3-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(2,3-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine is CCNC(c1cc2c(s1)CCCC2)c1cccc(C)c1C.
What is the InChIKey of N-[(2,3-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine?
The InChIKey is DWYCPSDQKLQBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NS/c1-4-20-19(16-10-7-8-13(2)14(16)3)18-12-15-9-5-6-11-17(15)21-18/h7-8,10,12,19-20H,4-6,9,11H2,1-3H3.
What are the key properties of N-[(2,3-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine?
N-[(2,3-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine has a molecular weight of 299.48 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 115850440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).