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

C17H22N2S — CID 81344827

IUPACN-[(3-methyl-2-pyridinyl)methyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
SMILESCc1cccnc1CNC(C)c1cc2c(s1)CCCC2
InChIInChI=1S/C17H22N2S/c1-12-6-5-9-18-15(12)11-19-13(2)17-10-14-7-3-4-8-16(14)20-17/h5-6,9-10,13,19H,3-4,7-8,11H2,1-2H3
InChIKeyNKIAMNNETGRFJU-UHFFFAOYSA-N
MW286.44 g/mol
LogP4.18
Rot. Bonds4

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

N-[(3-methyl-2-pyridinyl)methyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine (PubChem CID 81344827) has the molecular formula C17H22N2S and a molecular weight of 286.44 g/mol. Its IUPAC name is N-[(3-methyl-2-pyridinyl)methyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-methyl-2-pyridinyl)methyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
PubChem CID81344827
Molecular FormulaC17H22N2S
Molecular Weight286.44 g/mol
Exact Mass286.15
IUPAC NameN-[(3-methyl-2-pyridinyl)methyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
SMILESCc1cccnc1CNC(C)c1cc2c(s1)CCCC2
InChIInChI=1S/C17H22N2S/c1-12-6-5-9-18-15(12)11-19-13(2)17-10-14-7-3-4-8-16(14)20-17/h5-6,9-10,13,19H,3-4,7-8,11H2,1-2H3
InChIKeyNKIAMNNETGRFJU-UHFFFAOYSA-N
XLogP4.18
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3-methyl-2-pyridinyl)methyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-2-pyridinyl)methyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine?
The IUPAC name of N-[(3-methyl-2-pyridinyl)methyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine (CID 81344827) is N-[(3-methyl-2-pyridinyl)methyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine.
What is the SMILES notation for N-[(3-methyl-2-pyridinyl)methyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine?
The canonical SMILES for N-[(3-methyl-2-pyridinyl)methyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine is Cc1cccnc1CNC(C)c1cc2c(s1)CCCC2.
What is the InChIKey of N-[(3-methyl-2-pyridinyl)methyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine?
The InChIKey is NKIAMNNETGRFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2S/c1-12-6-5-9-18-15(12)11-19-13(2)17-10-14-7-3-4-8-16(14)20-17/h5-6,9-10,13,19H,3-4,7-8,11H2,1-2H3.
What are the key properties of N-[(3-methyl-2-pyridinyl)methyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine?
N-[(3-methyl-2-pyridinyl)methyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine has a molecular weight of 286.44 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-2-pyridinyl)methyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine is sourced from PubChem (CID 81344827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).