2-butylsulfinyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine

C16H25NO3S — CID 64653710

IUPAC2-butylsulfinyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine
SMILESCCCCS(=O)CC(NC)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H25NO3S/c1-3-4-10-21(18)12-14(17-2)13-6-7-15-16(11-13)20-9-5-8-19-15/h6-7,11,14,17H,3-5,8-10,12H2,1-2H3
InChIKeyAKHSLBBMRAMDEG-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.66
Rot. Bonds7

About 2-butylsulfinyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine

2-butylsulfinyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine (PubChem CID 64653710) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 2-butylsulfinyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-butylsulfinyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine
PubChem CID64653710
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name2-butylsulfinyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine
SMILESCCCCS(=O)CC(NC)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H25NO3S/c1-3-4-10-21(18)12-14(17-2)13-6-7-15-16(11-13)20-9-5-8-19-15/h6-7,11,14,17H,3-5,8-10,12H2,1-2H3
InChIKeyAKHSLBBMRAMDEG-UHFFFAOYSA-N
XLogP2.66
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-methyl-2-pentylsulfinylethanamine
CID 107758959
2-butylsulfinyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine
CID 64653919
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-propylsulfinylethanamine
CID 64653602
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-propan-2-ylsulfinylethanamine
CID 64656413
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyloctan-1-amine
CID 43483285
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylnonan-1-amine
CID 65447633
2-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine
CID 116952587
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-ethyl-N-methylethane-1,2-diamine
CID 116950300
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(methylamino)propanoic acid
CID 65236261
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,3,3-trimethylbutan-1-amine
CID 43482082
1-(1,3-benzodioxol-5-yl)-N-methyl-2-(oxolan-2-ylmethylsulfinyl)ethanamine
CID 106496340
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methoxy-N,3-dimethylbutan-1-amine
CID 103026386

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfinyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine?
The IUPAC name of 2-butylsulfinyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine (CID 64653710) is 2-butylsulfinyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine.
What is the SMILES notation for 2-butylsulfinyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine?
The canonical SMILES for 2-butylsulfinyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine is CCCCS(=O)CC(NC)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-butylsulfinyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine?
The InChIKey is AKHSLBBMRAMDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-3-4-10-21(18)12-14(17-2)13-6-7-15-16(11-13)20-9-5-8-19-15/h6-7,11,14,17H,3-5,8-10,12H2,1-2H3.
What are the key properties of 2-butylsulfinyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine?
2-butylsulfinyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine has a molecular weight of 311.45 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfinyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine is sourced from PubChem (CID 64653710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).