1-(2-bromo-4,5-dimethoxyphenyl)-N-methyl-2-methylsulfonylpropan-1-amine

C13H20BrNO4S — CID 104518513

IUPAC1-(2-bromo-4,5-dimethoxyphenyl)-N-methyl-2-methylsulfonylpropan-1-amine
SMILESCNC(c1cc(OC)c(OC)cc1Br)C(C)S(C)(=O)=O
InChIInChI=1S/C13H20BrNO4S/c1-8(20(5,16)17)13(15-2)9-6-11(18-3)12(19-4)7-10(9)14/h6-8,13,15H,1-5H3
InChIKeyNFDHOIWLQBVCCV-UHFFFAOYSA-N
MW366.28 g/mol
LogP2.16
Rot. Bonds6

About 1-(2-bromo-4,5-dimethoxyphenyl)-N-methyl-2-methylsulfonylpropan-1-amine

1-(2-bromo-4,5-dimethoxyphenyl)-N-methyl-2-methylsulfonylpropan-1-amine (PubChem CID 104518513) has the molecular formula C13H20BrNO4S and a molecular weight of 366.28 g/mol. Its IUPAC name is 1-(2-bromo-4,5-dimethoxyphenyl)-N-methyl-2-methylsulfonylpropan-1-amine.

Molecular Properties

Compound Name1-(2-bromo-4,5-dimethoxyphenyl)-N-methyl-2-methylsulfonylpropan-1-amine
PubChem CID104518513
Molecular FormulaC13H20BrNO4S
Molecular Weight366.28 g/mol
Exact Mass365.03
IUPAC Name1-(2-bromo-4,5-dimethoxyphenyl)-N-methyl-2-methylsulfonylpropan-1-amine
SMILESCNC(c1cc(OC)c(OC)cc1Br)C(C)S(C)(=O)=O
InChIInChI=1S/C13H20BrNO4S/c1-8(20(5,16)17)13(15-2)9-6-11(18-3)12(19-4)7-10(9)14/h6-8,13,15H,1-5H3
InChIKeyNFDHOIWLQBVCCV-UHFFFAOYSA-N
XLogP2.16
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-bromo-2-methoxy-4-methylphenyl)-N-methyl-2-methylsulfonylpropan-1-amine
CID 104518936
1-bromo-4-(1-bromo-2-methylsulfonylpropyl)-2,5-dimethoxybenzene
CID 105057451
1-bromo-4-(1-chloro-2-methylsulfonylpropyl)-2,5-dimethoxybenzene
CID 105057278
1-bromo-2-(1-bromoethyl)-4,5-dimethoxybenzene
CID 61096538
1-(5-bromo-2-fluorophenyl)-N-methyl-2-methylsulfonylpropan-1-amine
CID 105011894
1-(2-bromo-4,5-dimethoxyphenyl)ethanol
CID 12605921
1-(2-bromo-4,5-dimethoxyphenyl)-N-methylethane-1,2-diamine
CID 62065826
1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 103394855
1-(2-bromo-4-methoxyphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 104518757
1-(3-bromo-4-methoxyphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 104518650
1-(2-bromo-4,5-dimethoxyphenyl)-1-(2-bromofuran-3-yl)-N-methylmethanamine
CID 106851573
1-(2-methoxypyrimidin-5-yl)-N-methyl-2-methylsulfonylpropan-1-amine
CID 112747697

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)-N-methyl-2-methylsulfonylpropan-1-amine?
The IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)-N-methyl-2-methylsulfonylpropan-1-amine (CID 104518513) is 1-(2-bromo-4,5-dimethoxyphenyl)-N-methyl-2-methylsulfonylpropan-1-amine.
What is the SMILES notation for 1-(2-bromo-4,5-dimethoxyphenyl)-N-methyl-2-methylsulfonylpropan-1-amine?
The canonical SMILES for 1-(2-bromo-4,5-dimethoxyphenyl)-N-methyl-2-methylsulfonylpropan-1-amine is CNC(c1cc(OC)c(OC)cc1Br)C(C)S(C)(=O)=O.
What is the InChIKey of 1-(2-bromo-4,5-dimethoxyphenyl)-N-methyl-2-methylsulfonylpropan-1-amine?
The InChIKey is NFDHOIWLQBVCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO4S/c1-8(20(5,16)17)13(15-2)9-6-11(18-3)12(19-4)7-10(9)14/h6-8,13,15H,1-5H3.
What are the key properties of 1-(2-bromo-4,5-dimethoxyphenyl)-N-methyl-2-methylsulfonylpropan-1-amine?
1-(2-bromo-4,5-dimethoxyphenyl)-N-methyl-2-methylsulfonylpropan-1-amine has a molecular weight of 366.28 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,5-dimethoxyphenyl)-N-methyl-2-methylsulfonylpropan-1-amine is sourced from PubChem (CID 104518513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).