N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methylbut-2-en-1-amine

C14H19NS — CID 106188620

IUPACN-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methylbut-2-en-1-amine
SMILESCC(C)=CCNCC1Cc2ccccc2S1
InChIInChI=1S/C14H19NS/c1-11(2)7-8-15-10-13-9-12-5-3-4-6-14(12)16-13/h3-7,13,15H,8-10H2,1-2H3
InChIKeyMJKYZVTYLWEDJP-UHFFFAOYSA-N
MW233.38 g/mol
LogP3.26
Rot. Bonds4

About N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methylbut-2-en-1-amine

N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methylbut-2-en-1-amine (PubChem CID 106188620) has the molecular formula C14H19NS and a molecular weight of 233.38 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methylbut-2-en-1-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methylbut-2-en-1-amine
PubChem CID106188620
Molecular FormulaC14H19NS
Molecular Weight233.38 g/mol
Exact Mass233.12
IUPAC NameN-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methylbut-2-en-1-amine
SMILESCC(C)=CCNCC1Cc2ccccc2S1
InChIInChI=1S/C14H19NS/c1-11(2)7-8-15-10-13-9-12-5-3-4-6-14(12)16-13/h3-7,13,15H,8-10H2,1-2H3
InChIKeyMJKYZVTYLWEDJP-UHFFFAOYSA-N
XLogP3.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-3-methylbut-2-en-1-amine?
The IUPAC name of N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methylbut-2-en-1-amine (CID 106188620) is N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methylbut-2-en-1-amine.
What is the SMILES notation for N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methylbut-2-en-1-amine?
The canonical SMILES for N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methylbut-2-en-1-amine is CC(C)=CCNCC1Cc2ccccc2S1.
What is the InChIKey of N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methylbut-2-en-1-amine?
The InChIKey is MJKYZVTYLWEDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NS/c1-11(2)7-8-15-10-13-9-12-5-3-4-6-14(12)16-13/h3-7,13,15H,8-10H2,1-2H3.
What are the key properties of N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methylbut-2-en-1-amine?
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methylbut-2-en-1-amine has a molecular weight of 233.38 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methylbut-2-en-1-amine is sourced from PubChem (CID 106188620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).