3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-N-methylcyclohexan-1-amine

C16H23NO3S — CID 115480293

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-N-methylcyclohexan-1-amine
SMILESCNC1CCCC(S(=O)c2ccc3c(c2)OCCCO3)C1
InChIInChI=1S/C16H23NO3S/c1-17-12-4-2-5-13(10-12)21(18)14-6-7-15-16(11-14)20-9-3-8-19-15/h6-7,11-13,17H,2-5,8-10H2,1H3
InChIKeyJZPWKPTWSSUQFJ-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.49
Rot. Bonds3

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-N-methylcyclohexan-1-amine

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-N-methylcyclohexan-1-amine (PubChem CID 115480293) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-N-methylcyclohexan-1-amine.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-N-methylcyclohexan-1-amine
PubChem CID115480293
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-N-methylcyclohexan-1-amine
SMILESCNC1CCCC(S(=O)c2ccc3c(c2)OCCCO3)C1
InChIInChI=1S/C16H23NO3S/c1-17-12-4-2-5-13(10-12)21(18)14-6-7-15-16(11-14)20-9-3-8-19-15/h6-7,11-13,17H,2-5,8-10H2,1H3
InChIKeyJZPWKPTWSSUQFJ-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

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylcyclopentan-1-amine
CID 115479129
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-methylcycloheptan-1-amine
CID 115479179
3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinyl chloride
CID 130948581
3-(3,4-difluorophenyl)sulfinyl-N-methylcyclopentan-1-amine
CID 64724478
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)cyclopentan-1-one
CID 113318494
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)propan-2-one
CID 115480444
1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethanone
CID 113318636
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)cyclooctan-1-amine
CID 115479189
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethyl]propan-1-amine
CID 115480272
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-2-methylcyclopentan-1-one
CID 113318492
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-2-one
CID 115480448
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylcyclohexan-1-amine
CID 62801780

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-N-methylcyclohexan-1-amine?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-N-methylcyclohexan-1-amine (CID 115480293) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-N-methylcyclohexan-1-amine.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-N-methylcyclohexan-1-amine?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-N-methylcyclohexan-1-amine is CNC1CCCC(S(=O)c2ccc3c(c2)OCCCO3)C1.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-N-methylcyclohexan-1-amine?
The InChIKey is JZPWKPTWSSUQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-17-12-4-2-5-13(10-12)21(18)14-6-7-15-16(11-14)20-9-3-8-19-15/h6-7,11-13,17H,2-5,8-10H2,1H3.
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-N-methylcyclohexan-1-amine?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-N-methylcyclohexan-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 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-N-methylcyclohexan-1-amine is sourced from PubChem (CID 115480293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).