N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methyl-3-(methylsulfinylmethyl)aniline

C19H23NO3S — CID 75385428

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methyl-3-(methylsulfinylmethyl)aniline
SMILESCc1c(CS(C)=O)cccc1NCc1cccc2c1OCCCO2
InChIInChI=1S/C19H23NO3S/c1-14-16(13-24(2)21)7-3-8-17(14)20-12-15-6-4-9-18-19(15)23-11-5-10-22-18/h3-4,6-9,20H,5,10-13H2,1-2H3
InChIKeyACFKWSPQHXQDDW-UHFFFAOYSA-N
MW345.46 g/mol
LogP3.65
Rot. Bonds5

About N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methyl-3-(methylsulfinylmethyl)aniline

N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methyl-3-(methylsulfinylmethyl)aniline (PubChem CID 75385428) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methyl-3-(methylsulfinylmethyl)aniline.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methyl-3-(methylsulfinylmethyl)aniline
PubChem CID75385428
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methyl-3-(methylsulfinylmethyl)aniline
SMILESCc1c(CS(C)=O)cccc1NCc1cccc2c1OCCCO2
InChIInChI=1S/C19H23NO3S/c1-14-16(13-24(2)21)7-3-8-17(14)20-12-15-6-4-9-18-19(15)23-11-5-10-22-18/h3-4,6-9,20H,5,10-13H2,1-2H3
InChIKeyACFKWSPQHXQDDW-UHFFFAOYSA-N
XLogP3.65
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylpyridin-3-amine
CID 79041608
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3,4-dimethylaniline
CID 43583469
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)aniline
CID 43583497
2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile
CID 43583479
3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-2-methylpropane-1,2-diol
CID 66169590
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)prop-2-yn-1-amine
CID 43583268
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pentan-3-amine
CID 43583310
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,5-difluoroaniline
CID 43583399
3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4-methylaniline
CID 43583335
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-ethyl-4-methyl-1H-pyrazol-3-amine
CID 71848009
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-2-ol
CID 93187641
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine
CID 47038217

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methyl-3-(methylsulfinylmethyl)aniline?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methyl-3-(methylsulfinylmethyl)aniline (CID 75385428) is N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methyl-3-(methylsulfinylmethyl)aniline.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methyl-3-(methylsulfinylmethyl)aniline?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methyl-3-(methylsulfinylmethyl)aniline is Cc1c(CS(C)=O)cccc1NCc1cccc2c1OCCCO2.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methyl-3-(methylsulfinylmethyl)aniline?
The InChIKey is ACFKWSPQHXQDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-14-16(13-24(2)21)7-3-8-17(14)20-12-15-6-4-9-18-19(15)23-11-5-10-22-18/h3-4,6-9,20H,5,10-13H2,1-2H3.
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methyl-3-(methylsulfinylmethyl)aniline?
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methyl-3-(methylsulfinylmethyl)aniline has a molecular weight of 345.46 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methyl-3-(methylsulfinylmethyl)aniline is sourced from PubChem (CID 75385428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).