6-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine

C14H16N2O2S — CID 28904330

IUPAC6-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
SMILESNc1cc2c(cc1NCCc1cccs1)OCCO2
InChIInChI=1S/C14H16N2O2S/c15-11-8-13-14(18-6-5-17-13)9-12(11)16-4-3-10-2-1-7-19-10/h1-2,7-9,16H,3-6,15H2
InChIKeyCHSCIDAELLWKDQ-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.76
Rot. Bonds4

About 6-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine

6-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine (PubChem CID 28904330) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 6-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine.

Molecular Properties

Compound Name6-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
PubChem CID28904330
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name6-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
SMILESNc1cc2c(cc1NCCc1cccs1)OCCO2
InChIInChI=1S/C14H16N2O2S/c15-11-8-13-14(18-6-5-17-13)9-12(11)16-4-3-10-2-1-7-19-10/h1-2,7-9,16H,3-6,15H2
InChIKeyCHSCIDAELLWKDQ-UHFFFAOYSA-N
XLogP2.76
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-N-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 54934736
3-amino-4-(2-thiophen-2-ylethylamino)benzamide
CID 43382673
4-ethoxy-5-fluoro-2-N-(2-thiophen-2-ylethyl)benzene-1,2-diamine
CID 55218205
2-methyl-5-N-(2-thiophen-2-ylethyl)-1,3-benzothiazole-5,6-diamine
CID 43450475
6-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 115515255
4-amino-N-ethyl-3-(2-thiophen-2-ylethylamino)benzamide
CID 63360728
2-amino-N,N-dimethyl-3-(2-thiophen-2-ylethylamino)benzenesulfonamide
CID 107115573
2-chloro-N-(2-thiophen-2-ylethyl)aniline
CID 63773970
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-thiophen-2-ylethyl)acetamide
CID 55387581
2,4-dichloro-N-(2-thiophen-2-ylethyl)aniline
CID 63773799
8-N-(2-thiophen-2-ylethyl)quinoline-5,8-diamine
CID 43450134
2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-1-phenylethanol
CID 43498870

Frequently Asked Questions

What is the IUPAC name of 6-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The IUPAC name of 6-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine (CID 28904330) is 6-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine.
What is the SMILES notation for 6-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The canonical SMILES for 6-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine is Nc1cc2c(cc1NCCc1cccs1)OCCO2.
What is the InChIKey of 6-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The InChIKey is CHSCIDAELLWKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c15-11-8-13-14(18-6-5-17-13)9-12(11)16-4-3-10-2-1-7-19-10/h1-2,7-9,16H,3-6,15H2.
What are the key properties of 6-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
6-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine has a molecular weight of 276.36 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine is sourced from PubChem (CID 28904330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).