N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine

C14H21BrN2O2S — CID 102769896

IUPACN-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCNCc1ccc(CN(C)C2CCS(=O)(=O)C2)c(Br)c1
InChIInChI=1S/C14H21BrN2O2S/c1-16-8-11-3-4-12(14(15)7-11)9-17(2)13-5-6-20(18,19)10-13/h3-4,7,13,16H,5-6,8-10H2,1-2H3
InChIKeyFKDZTVQBZAPCMP-UHFFFAOYSA-N
MW361.31 g/mol
LogP1.79
Rot. Bonds5

About N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine

N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine (PubChem CID 102769896) has the molecular formula C14H21BrN2O2S and a molecular weight of 361.31 g/mol. Its IUPAC name is N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
PubChem CID102769896
Molecular FormulaC14H21BrN2O2S
Molecular Weight361.31 g/mol
Exact Mass360.05
IUPAC NameN-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCNCc1ccc(CN(C)C2CCS(=O)(=O)C2)c(Br)c1
InChIInChI=1S/C14H21BrN2O2S/c1-16-8-11-3-4-12(14(15)7-11)9-17(2)13-5-6-20(18,19)10-13/h3-4,7,13,16H,5-6,8-10H2,1-2H3
InChIKeyFKDZTVQBZAPCMP-UHFFFAOYSA-N
XLogP1.79
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-bromo-4-methoxyphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 60669797
N-methyl-N-[[5-(methylaminomethyl)furan-2-yl]methyl]-1,1-dioxothiolan-3-amine
CID 62428497
N-methyl-N-[[2-[2-(methylamino)ethyl]phenyl]methyl]-1,1-dioxothiolan-3-amine
CID 115463785
N-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N-methylcyclobutanamine
CID 102771970
N-(1,1-dioxothiolan-3-yl)-N-methyl-5-(methylaminomethyl)pyridin-2-amine
CID 62284182
4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzonitrile
CID 43410411
N-[[2-[(cyclopropylamino)methyl]phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 62427777
N-methyl-1,1-dioxo-N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]thiolan-3-amine
CID 62427604
N-[(5-amino-2-methylphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 82134181
N-[4-(aminomethyl)-2-bromophenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 82794465
1-[3-bromo-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenyl]-N-methylmethanamine
CID 102769304
N-[[5-(ethylaminomethyl)-2-methylthiophen-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 80727798

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine (CID 102769896) is N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine is CNCc1ccc(CN(C)C2CCS(=O)(=O)C2)c(Br)c1.
What is the InChIKey of N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is FKDZTVQBZAPCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2S/c1-16-8-11-3-4-12(14(15)7-11)9-17(2)13-5-6-20(18,19)10-13/h3-4,7,13,16H,5-6,8-10H2,1-2H3.
What are the key properties of N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine?
N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 361.31 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 102769896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).