1-[2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-bicyclo[2.2.1]heptanyl]-N-methylmethanamine

C18H25NS — CID 79214574

IUPAC1-[2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-bicyclo[2.2.1]heptanyl]-N-methylmethanamine
SMILESCNCC1(CC2CSc3ccccc32)CC2CCC1C2
InChIInChI=1S/C18H25NS/c1-19-12-18(9-13-6-7-15(18)8-13)10-14-11-20-17-5-3-2-4-16(14)17/h2-5,13-15,19H,6-12H2,1H3
InChIKeyYZSMBRMZJKXTPI-UHFFFAOYSA-N
MW287.47 g/mol
LogP4.29
Rot. Bonds4

About 1-[2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-bicyclo[2.2.1]heptanyl]-N-methylmethanamine

1-[2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-bicyclo[2.2.1]heptanyl]-N-methylmethanamine (PubChem CID 79214574) has the molecular formula C18H25NS and a molecular weight of 287.47 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-bicyclo[2.2.1]heptanyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-bicyclo[2.2.1]heptanyl]-N-methylmethanamine
PubChem CID79214574
Molecular FormulaC18H25NS
Molecular Weight287.47 g/mol
Exact Mass287.17
IUPAC Name1-[2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-bicyclo[2.2.1]heptanyl]-N-methylmethanamine
SMILESCNCC1(CC2CSc3ccccc32)CC2CCC1C2
InChIInChI=1S/C18H25NS/c1-19-12-18(9-13-6-7-15(18)8-13)10-14-11-20-17-5-3-2-4-16(14)17/h2-5,13-15,19H,6-12H2,1H3
InChIKeyYZSMBRMZJKXTPI-UHFFFAOYSA-N
XLogP4.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.47
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-bicyclo[2.2.1]heptanyl]-N-methylmethanamine?
The IUPAC name of 1-[2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-bicyclo[2.2.1]heptanyl]-N-methylmethanamine (CID 79214574) is 1-[2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-bicyclo[2.2.1]heptanyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-bicyclo[2.2.1]heptanyl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-bicyclo[2.2.1]heptanyl]-N-methylmethanamine is CNCC1(CC2CSc3ccccc32)CC2CCC1C2.
What is the InChIKey of 1-[2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-bicyclo[2.2.1]heptanyl]-N-methylmethanamine?
The InChIKey is YZSMBRMZJKXTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NS/c1-19-12-18(9-13-6-7-15(18)8-13)10-14-11-20-17-5-3-2-4-16(14)17/h2-5,13-15,19H,6-12H2,1H3.
What are the key properties of 1-[2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-bicyclo[2.2.1]heptanyl]-N-methylmethanamine?
1-[2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-bicyclo[2.2.1]heptanyl]-N-methylmethanamine has a molecular weight of 287.47 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-bicyclo[2.2.1]heptanyl]-N-methylmethanamine is sourced from PubChem (CID 79214574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).