N-[(3-bromo-4-methoxyphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine

C13H18BrNO3S — CID 60669797

IUPACN-[(3-bromo-4-methoxyphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(CN(C)C2CCS(=O)(=O)C2)cc1Br
InChIInChI=1S/C13H18BrNO3S/c1-15(11-5-6-19(16,17)9-11)8-10-3-4-13(18-2)12(14)7-10/h3-4,7,11H,5-6,8-9H2,1-2H3
InChIKeySQZIJSRPBPJHHW-UHFFFAOYSA-N
MW348.26 g/mol
LogP2.08
Rot. Bonds4

About N-[(3-bromo-4-methoxyphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine

N-[(3-bromo-4-methoxyphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine (PubChem CID 60669797) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
PubChem CID60669797
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC NameN-[(3-bromo-4-methoxyphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(CN(C)C2CCS(=O)(=O)C2)cc1Br
InChIInChI=1S/C13H18BrNO3S/c1-15(11-5-6-19(16,17)9-11)8-10-3-4-13(18-2)12(14)7-10/h3-4,7,11H,5-6,8-9H2,1-2H3
InChIKeySQZIJSRPBPJHHW-UHFFFAOYSA-N
XLogP2.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-bromo-4-methoxyphenyl)methyl]-N,1-dimethylpiperidin-4-amine
CID 2838335
4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]cyclohexan-1-one
CID 79120433
4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]cyclohexan-1-ol
CID 115149526
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methoxybenzaldehyde
CID 62017766
N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 102769896
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 41306947
3-(3-bromo-4-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide
CID 42948241
3-[1-(3-bromo-4-methoxyphenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide
CID 66036433
3-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 66023421
N-methyl-N-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 84593084
4-chloro-2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-6-methoxyphenol
CID 104637884
1-(3-bromo-4-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
CID 105111135

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine (CID 60669797) is N-[(3-bromo-4-methoxyphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine is COc1ccc(CN(C)C2CCS(=O)(=O)C2)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is SQZIJSRPBPJHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-15(11-5-6-19(16,17)9-11)8-10-3-4-13(18-2)12(14)7-10/h3-4,7,11H,5-6,8-9H2,1-2H3.
What are the key properties of N-[(3-bromo-4-methoxyphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine?
N-[(3-bromo-4-methoxyphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 348.26 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methoxyphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 60669797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).