N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-prop-2-enoxyethanamine

C14H19NOS — CID 114264703

IUPACN-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-prop-2-enoxyethanamine
SMILESC=CCOCCNCC1Cc2ccccc2S1
InChIInChI=1S/C14H19NOS/c1-2-8-16-9-7-15-11-13-10-12-5-3-4-6-14(12)17-13/h2-6,13,15H,1,7-11H2
InChIKeyJASPOJSTCYISDG-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.50
Rot. Bonds7

About N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-prop-2-enoxyethanamine

N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-prop-2-enoxyethanamine (PubChem CID 114264703) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-prop-2-enoxyethanamine.

Molecular Properties

Compound NameN-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-prop-2-enoxyethanamine
PubChem CID114264703
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC NameN-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-prop-2-enoxyethanamine
SMILESC=CCOCCNCC1Cc2ccccc2S1
InChIInChI=1S/C14H19NOS/c1-2-8-16-9-7-15-11-13-10-12-5-3-4-6-14(12)17-13/h2-6,13,15H,1,7-11H2
InChIKeyJASPOJSTCYISDG-UHFFFAOYSA-N
XLogP2.50
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-prop-2-enoxyethanamine?
The IUPAC name of N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-prop-2-enoxyethanamine (CID 114264703) is N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-prop-2-enoxyethanamine.
What is the SMILES notation for N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-prop-2-enoxyethanamine?
The canonical SMILES for N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-prop-2-enoxyethanamine is C=CCOCCNCC1Cc2ccccc2S1.
What is the InChIKey of N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-prop-2-enoxyethanamine?
The InChIKey is JASPOJSTCYISDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-2-8-16-9-7-15-11-13-10-12-5-3-4-6-14(12)17-13/h2-6,13,15H,1,7-11H2.
What are the key properties of N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-prop-2-enoxyethanamine?
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-prop-2-enoxyethanamine has a molecular weight of 249.38 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-prop-2-enoxyethanamine is sourced from PubChem (CID 114264703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).