7-(3-methylbutan-2-ylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine

C14H21NO3S — CID 107753748

IUPAC7-(3-methylbutan-2-ylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCC(C)C(C)S(=O)Cc1cc2c(cc1N)OCCO2
InChIInChI=1S/C14H21NO3S/c1-9(2)10(3)19(16)8-11-6-13-14(7-12(11)15)18-5-4-17-13/h6-7,9-10H,4-5,8,15H2,1-3H3
InChIKeySLKDTJZHKSVQAK-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.33
Rot. Bonds4

About 7-(3-methylbutan-2-ylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine

7-(3-methylbutan-2-ylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 107753748) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 7-(3-methylbutan-2-ylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound Name7-(3-methylbutan-2-ylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID107753748
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name7-(3-methylbutan-2-ylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCC(C)C(C)S(=O)Cc1cc2c(cc1N)OCCO2
InChIInChI=1S/C14H21NO3S/c1-9(2)10(3)19(16)8-11-6-13-14(7-12(11)15)18-5-4-17-13/h6-7,9-10H,4-5,8,15H2,1-3H3
InChIKeySLKDTJZHKSVQAK-UHFFFAOYSA-N
XLogP2.33
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(methylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 61289262
7-(benzylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 61301855
propan-2-yl 2-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)acetate
CID 82550278
7-(ethylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43444653
7-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 155120601
7-(2-propan-2-yloxyethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43260058
7-[[methyl(pentan-3-yl)amino]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43570680
7-(propylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43382367
1-(1,3-benzodioxol-5-yl)-2-(3-methylbutan-2-ylsulfinyl)ethanamine
CID 107759555
1-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N,N-dimethylpiperidin-4-amine
CID 43585758
6-ethyl-1,3-benzodioxol-5-amine;N-methylmethanamine
CID 70549954
1-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylimidazolidine-2,4,5-trione
CID 43259791

Frequently Asked Questions

What is the IUPAC name of 7-(3-methylbutan-2-ylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of 7-(3-methylbutan-2-ylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine (CID 107753748) is 7-(3-methylbutan-2-ylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for 7-(3-methylbutan-2-ylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for 7-(3-methylbutan-2-ylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine is CC(C)C(C)S(=O)Cc1cc2c(cc1N)OCCO2.
What is the InChIKey of 7-(3-methylbutan-2-ylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is SLKDTJZHKSVQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-9(2)10(3)19(16)8-11-6-13-14(7-12(11)15)18-5-4-17-13/h6-7,9-10H,4-5,8,15H2,1-3H3.
What are the key properties of 7-(3-methylbutan-2-ylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
7-(3-methylbutan-2-ylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 283.39 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methylbutan-2-ylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 107753748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).