N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine

C13H13NO2S — CID 2534992

IUPACN-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESc1csc(CNc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C13H13NO2S/c1-2-11(17-7-1)9-14-10-3-4-12-13(8-10)16-6-5-15-12/h1-4,7-8,14H,5-6,9H2
InChIKeyAWFOJZJTUDVDFF-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.13
Rot. Bonds3

About N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine

N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 2534992) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound NameN-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID2534992
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC NameN-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESc1csc(CNc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C13H13NO2S/c1-2-11(17-7-1)9-14-10-3-4-12-13(8-10)16-6-5-15-12/h1-4,7-8,14H,5-6,9H2
InChIKeyAWFOJZJTUDVDFF-UHFFFAOYSA-N
XLogP3.13
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine (CID 2534992) is N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine is c1csc(CNc2ccc3c(c2)OCCO3)c1.
What is the InChIKey of N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is AWFOJZJTUDVDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-2-11(17-7-1)9-14-10-3-4-12-13(8-10)16-6-5-15-12/h1-4,7-8,14H,5-6,9H2.
What are the key properties of N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 247.32 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 2534992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).