2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-methylcycloheptan-1-amine

C16H23NO3S — CID 115479179

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-methylcycloheptan-1-amine
SMILESCNC1CCCCCC1S(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H23NO3S/c1-17-13-5-3-2-4-6-16(13)21(18)12-7-8-14-15(11-12)20-10-9-19-14/h7-8,11,13,16-17H,2-6,9-10H2,1H3
InChIKeyHGIXLWCZAUQAHX-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.49
Rot. Bonds3

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-methylcycloheptan-1-amine

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-methylcycloheptan-1-amine (PubChem CID 115479179) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-methylcycloheptan-1-amine.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-methylcycloheptan-1-amine
PubChem CID115479179
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-methylcycloheptan-1-amine
SMILESCNC1CCCCCC1S(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H23NO3S/c1-17-13-5-3-2-4-6-16(13)21(18)12-7-8-14-15(11-12)20-10-9-19-14/h7-8,11,13,16-17H,2-6,9-10H2,1H3
InChIKeyHGIXLWCZAUQAHX-UHFFFAOYSA-N
XLogP2.49
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)cyclooctan-1-amine
CID 115479189
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-N-methylcyclohexan-1-amine
CID 115480293
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-2-methylcyclopentan-1-one
CID 113318492
2-(4-fluorophenyl)sulfinyl-N-methylcyclopentan-1-amine
CID 64658093
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)cyclopentan-1-one
CID 113318494
N-methyl-2-[3-(trifluoromethyl)phenyl]sulfinylcyclohexan-1-amine
CID 115478131
2-(2-fluorophenyl)sulfinyl-N-methylcycloheptan-1-amine
CID 64658723
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylcyclohexan-1-amine
CID 62801780
2-(2,5-dimethylphenyl)sulfinyl-N-methylcycloheptan-1-amine
CID 64660066
N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 124866470
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylcyclopentan-1-amine
CID 115479129
N-cyclopentyl-3-[(S)-2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl]propanamide
CID 95761007

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-methylcycloheptan-1-amine?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-methylcycloheptan-1-amine (CID 115479179) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-methylcycloheptan-1-amine.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-methylcycloheptan-1-amine?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-methylcycloheptan-1-amine is CNC1CCCCCC1S(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-methylcycloheptan-1-amine?
The InChIKey is HGIXLWCZAUQAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-17-13-5-3-2-4-6-16(13)21(18)12-7-8-14-15(11-12)20-10-9-19-14/h7-8,11,13,16-17H,2-6,9-10H2,1H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-methylcycloheptan-1-amine?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-methylcycloheptan-1-amine has a molecular weight of 309.43 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-methylcycloheptan-1-amine is sourced from PubChem (CID 115479179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).