N-[4-(aminomethyl)-2-bromophenyl]-N-methyl-1,1-dioxothiolan-3-amine

C12H17BrN2O2S — CID 82794465

IUPACN-[4-(aminomethyl)-2-bromophenyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCN(c1ccc(CN)cc1Br)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H17BrN2O2S/c1-15(10-4-5-18(16,17)8-10)12-3-2-9(7-14)6-11(12)13/h2-3,6,10H,4-5,7-8,14H2,1H3
InChIKeyHPCQOQBLHPULHL-UHFFFAOYSA-N
MW333.25 g/mol
LogP1.53
Rot. Bonds3

About N-[4-(aminomethyl)-2-bromophenyl]-N-methyl-1,1-dioxothiolan-3-amine

N-[4-(aminomethyl)-2-bromophenyl]-N-methyl-1,1-dioxothiolan-3-amine (PubChem CID 82794465) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is N-[4-(aminomethyl)-2-bromophenyl]-N-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[4-(aminomethyl)-2-bromophenyl]-N-methyl-1,1-dioxothiolan-3-amine
PubChem CID82794465
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC NameN-[4-(aminomethyl)-2-bromophenyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCN(c1ccc(CN)cc1Br)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H17BrN2O2S/c1-15(10-4-5-18(16,17)8-10)12-3-2-9(7-14)6-11(12)13/h2-3,6,10H,4-5,7-8,14H2,1H3
InChIKeyHPCQOQBLHPULHL-UHFFFAOYSA-N
XLogP1.53
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(2-aminopropyl)-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 63794309
N-[4-(aminomethyl)phenyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 54914556
1-N-(1,1-dioxothiolan-3-yl)-1-N,4-dimethylbenzene-1,2-diamine
CID 43648562
4-bromo-2-N-(1,1-dioxothiolan-3-yl)-5-fluoro-2-N-methylbenzene-1,2-diamine
CID 116735561
N-[4-(2-aminopropyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 63793779
N-[2-(2-aminoethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 63783247
1-[5-bromo-2-[(1,1-dioxothiolan-3-yl)-methylamino]phenyl]ethanone
CID 82966875
4-(aminomethyl)-2-bromo-N,N-dimethylaniline
CID 82795005
N-[(3-bromo-4-methoxyphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 60669797
N-[4-(chloromethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 43648929
1-[4-(aminomethyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanol
CID 43648580
1-N-(1,1-dioxothiolan-3-yl)-1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine
CID 43648523

Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)-2-bromophenyl]-N-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[4-(aminomethyl)-2-bromophenyl]-N-methyl-1,1-dioxothiolan-3-amine (CID 82794465) is N-[4-(aminomethyl)-2-bromophenyl]-N-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[4-(aminomethyl)-2-bromophenyl]-N-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[4-(aminomethyl)-2-bromophenyl]-N-methyl-1,1-dioxothiolan-3-amine is CN(c1ccc(CN)cc1Br)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[4-(aminomethyl)-2-bromophenyl]-N-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is HPCQOQBLHPULHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c1-15(10-4-5-18(16,17)8-10)12-3-2-9(7-14)6-11(12)13/h2-3,6,10H,4-5,7-8,14H2,1H3.
What are the key properties of N-[4-(aminomethyl)-2-bromophenyl]-N-methyl-1,1-dioxothiolan-3-amine?
N-[4-(aminomethyl)-2-bromophenyl]-N-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 333.25 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)-2-bromophenyl]-N-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 82794465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).