N-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfinylbutan-1-amine

C13H19NO3S — CID 113490391

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfinylbutan-1-amine
SMILESCC(CCNCc1ccc2c(c1)OCO2)S(C)=O
InChIInChI=1S/C13H19NO3S/c1-10(18(2)15)5-6-14-8-11-3-4-12-13(7-11)17-9-16-12/h3-4,7,10,14H,5-6,8-9H2,1-2H3
InChIKeyFKOAPGDMACLIJM-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.66
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfinylbutan-1-amine

N-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfinylbutan-1-amine (PubChem CID 113490391) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfinylbutan-1-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfinylbutan-1-amine
PubChem CID113490391
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfinylbutan-1-amine
SMILESCC(CCNCc1ccc2c(c1)OCO2)S(C)=O
InChIInChI=1S/C13H19NO3S/c1-10(18(2)15)5-6-14-8-11-3-4-12-13(7-11)17-9-16-12/h3-4,7,10,14H,5-6,8-9H2,1-2H3
InChIKeyFKOAPGDMACLIJM-UHFFFAOYSA-N
XLogP1.66
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine
CID 4721993
zinc;N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]ethane-1,2-diamine;dichloride;hydrate
CID 139073879
N-(1,3-benzodioxol-5-ylmethyl)-2-fluoroethanamine
CID 80695679
N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]methanesulfonamide
CID 43144936
N-(1,3-benzodioxol-5-ylmethyl)-2-methylpentan-1-amine
CID 43202757
N-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfanylpropan-1-amine
CID 28650077
2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)propan-1-amine
CID 67559257
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine
CID 2249781
2-(1,3-benzodioxol-5-ylmethylamino)-N-methylethanesulfonamide
CID 106333551
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-4-methylpentan-3-ol
CID 111468038
N'-(1,3-benzodioxol-5-ylmethyl)propane-1,3-diamine
CID 60890082
1-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutane-1,2-diamine
CID 83960574

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfinylbutan-1-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfinylbutan-1-amine (CID 113490391) is N-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfinylbutan-1-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfinylbutan-1-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfinylbutan-1-amine is CC(CCNCc1ccc2c(c1)OCO2)S(C)=O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfinylbutan-1-amine?
The InChIKey is FKOAPGDMACLIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-10(18(2)15)5-6-14-8-11-3-4-12-13(7-11)17-9-16-12/h3-4,7,10,14H,5-6,8-9H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfinylbutan-1-amine?
N-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfinylbutan-1-amine has a molecular weight of 269.37 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfinylbutan-1-amine is sourced from PubChem (CID 113490391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).