[3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methylimidazol-4-yl]methanamine

C14H17N3S — CID 79223450

IUPAC[3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methylimidazol-4-yl]methanamine
SMILESCc1ncc(CN)n1CC1Cc2ccccc2S1
InChIInChI=1S/C14H17N3S/c1-10-16-8-12(7-15)17(10)9-13-6-11-4-2-3-5-14(11)18-13/h2-5,8,13H,6-7,9,15H2,1H3
InChIKeyPHDZAPDUMNTGSJ-UHFFFAOYSA-N
MW259.38 g/mol
LogP2.37
Rot. Bonds3

About [3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methylimidazol-4-yl]methanamine

[3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methylimidazol-4-yl]methanamine (PubChem CID 79223450) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is [3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methylimidazol-4-yl]methanamine.

Molecular Properties

Compound Name[3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methylimidazol-4-yl]methanamine
PubChem CID79223450
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name[3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methylimidazol-4-yl]methanamine
SMILESCc1ncc(CN)n1CC1Cc2ccccc2S1
InChIInChI=1S/C14H17N3S/c1-10-16-8-12(7-15)17(10)9-13-6-11-4-2-3-5-14(11)18-13/h2-5,8,13H,6-7,9,15H2,1H3
InChIKeyPHDZAPDUMNTGSJ-UHFFFAOYSA-N
XLogP2.37
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methylimidazol-4-yl]methanamine?
The IUPAC name of [3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methylimidazol-4-yl]methanamine (CID 79223450) is [3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methylimidazol-4-yl]methanamine.
What is the SMILES notation for [3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methylimidazol-4-yl]methanamine?
The canonical SMILES for [3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methylimidazol-4-yl]methanamine is Cc1ncc(CN)n1CC1Cc2ccccc2S1.
What is the InChIKey of [3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methylimidazol-4-yl]methanamine?
The InChIKey is PHDZAPDUMNTGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-10-16-8-12(7-15)17(10)9-13-6-11-4-2-3-5-14(11)18-13/h2-5,8,13H,6-7,9,15H2,1H3.
What are the key properties of [3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methylimidazol-4-yl]methanamine?
[3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methylimidazol-4-yl]methanamine has a molecular weight of 259.38 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methylimidazol-4-yl]methanamine is sourced from PubChem (CID 79223450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).