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

C18H23NS — CID 105090908

IUPACN-[(3-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine
SMILESCCNC(c1cccc(C)c1)C1CCCc2sccc21
InChIInChI=1S/C18H23NS/c1-3-19-18(14-7-4-6-13(2)12-14)16-8-5-9-17-15(16)10-11-20-17/h4,6-7,10-12,16,18-19H,3,5,8-9H2,1-2H3
InChIKeyWFPAIUJFEUALFM-UHFFFAOYSA-N
MW285.46 g/mol
LogP4.83
Rot. Bonds4

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

N-[(3-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine (PubChem CID 105090908) has the molecular formula C18H23NS and a molecular weight of 285.46 g/mol. Its IUPAC name is N-[(3-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine
PubChem CID105090908
Molecular FormulaC18H23NS
Molecular Weight285.46 g/mol
Exact Mass285.16
IUPAC NameN-[(3-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine
SMILESCCNC(c1cccc(C)c1)C1CCCc2sccc21
InChIInChI=1S/C18H23NS/c1-3-19-18(14-7-4-6-13(2)12-14)16-8-5-9-17-15(16)10-11-20-17/h4,6-7,10-12,16,18-19H,3,5,8-9H2,1-2H3
InChIKeyWFPAIUJFEUALFM-UHFFFAOYSA-N
XLogP4.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(3-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine with MolForge

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Related Compounds

N-[(3,4-dichlorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine
CID 105077126
N-[pyridin-3-yl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine
CID 105098691
N-[(4-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine
CID 105095566
N-[cyclohepten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine
CID 106657058
N-[cyclopentyl-(3-methylphenyl)methyl]ethanamine
CID 60818890
2-(3-methylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
CID 105091084
N-[cycloheptyl-(3-methylphenyl)methyl]ethanamine
CID 65399254
N-[7-bicyclo[4.1.0]heptanyl-(3-methylphenyl)methyl]ethanamine
CID 115789774
N-ethyl-2-(3-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
CID 105096166
N-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-yn-1-amine
CID 105158475
1-(3,4-difluorophenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine
CID 105145687
N-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-thiophen-2-ylpropan-1-amine
CID 105150413

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine?
The IUPAC name of N-[(3-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine (CID 105090908) is N-[(3-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine is CCNC(c1cccc(C)c1)C1CCCc2sccc21.
What is the InChIKey of N-[(3-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine?
The InChIKey is WFPAIUJFEUALFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NS/c1-3-19-18(14-7-4-6-13(2)12-14)16-8-5-9-17-15(16)10-11-20-17/h4,6-7,10-12,16,18-19H,3,5,8-9H2,1-2H3.
What are the key properties of N-[(3-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine?
N-[(3-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine has a molecular weight of 285.46 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine is sourced from PubChem (CID 105090908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).