1-(5-bromo-2-methoxy-4-methylphenyl)-N-methyl-2-methylsulfonylpropan-1-amine

C13H20BrNO3S — CID 104518936

IUPAC1-(5-bromo-2-methoxy-4-methylphenyl)-N-methyl-2-methylsulfonylpropan-1-amine
SMILESCNC(c1cc(Br)c(C)cc1OC)C(C)S(C)(=O)=O
InChIInChI=1S/C13H20BrNO3S/c1-8-6-12(18-4)10(7-11(8)14)13(15-3)9(2)19(5,16)17/h6-7,9,13,15H,1-5H3
InChIKeyHWGPLLSKHPCNHU-UHFFFAOYSA-N
MW350.28 g/mol
LogP2.46
Rot. Bonds5

About 1-(5-bromo-2-methoxy-4-methylphenyl)-N-methyl-2-methylsulfonylpropan-1-amine

1-(5-bromo-2-methoxy-4-methylphenyl)-N-methyl-2-methylsulfonylpropan-1-amine (PubChem CID 104518936) has the molecular formula C13H20BrNO3S and a molecular weight of 350.28 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxy-4-methylphenyl)-N-methyl-2-methylsulfonylpropan-1-amine.

Molecular Properties

Compound Name1-(5-bromo-2-methoxy-4-methylphenyl)-N-methyl-2-methylsulfonylpropan-1-amine
PubChem CID104518936
Molecular FormulaC13H20BrNO3S
Molecular Weight350.28 g/mol
Exact Mass349.03
IUPAC Name1-(5-bromo-2-methoxy-4-methylphenyl)-N-methyl-2-methylsulfonylpropan-1-amine
SMILESCNC(c1cc(Br)c(C)cc1OC)C(C)S(C)(=O)=O
InChIInChI=1S/C13H20BrNO3S/c1-8-6-12(18-4)10(7-11(8)14)13(15-3)9(2)19(5,16)17/h6-7,9,13,15H,1-5H3
InChIKeyHWGPLLSKHPCNHU-UHFFFAOYSA-N
XLogP2.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromo-4,5-dimethoxyphenyl)-N-methyl-2-methylsulfonylpropan-1-amine
CID 104518513
1-(5-bromo-2-methoxy-4-methylphenyl)-N,2-dimethylpentan-1-amine
CID 65438768
1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 103394855
1-bromo-4-(1-bromo-2-methylsulfonylpropyl)-2,5-dimethoxybenzene
CID 105057451
1-(5-bromo-2-methoxy-4-methylphenyl)-1-(3-methoxythiophen-2-yl)-N-methylmethanamine
CID 81122988
1-(2-bromofuran-3-yl)-1-(5-bromo-2-methoxy-4-methylphenyl)-N-methylmethanamine
CID 106851843
1-bromo-4-(1-chloro-2-methylsulfonylpropyl)-2,5-dimethoxybenzene
CID 105057278
1-(5-bromo-2-methoxy-4-methylphenyl)-1-(furan-3-yl)-N-methylmethanamine
CID 65438955
1-(5-bromo-2-methoxy-4-methylphenyl)-1-(2,4-dibromophenyl)-N-methylmethanamine
CID 107950679
1-(5-bromo-2-methoxy-4-methylphenyl)-1-(2,4-dimethylphenyl)-N-methylmethanamine
CID 65433732
1-(5-bromo-2-methoxy-4-methylphenyl)-1-(4-methoxyphenyl)-N-methylmethanamine
CID 65438765
1-(5-bromo-2-methoxy-4-methylphenyl)-N-methylhexan-1-amine
CID 65433149

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxy-4-methylphenyl)-N-methyl-2-methylsulfonylpropan-1-amine?
The IUPAC name of 1-(5-bromo-2-methoxy-4-methylphenyl)-N-methyl-2-methylsulfonylpropan-1-amine (CID 104518936) is 1-(5-bromo-2-methoxy-4-methylphenyl)-N-methyl-2-methylsulfonylpropan-1-amine.
What is the SMILES notation for 1-(5-bromo-2-methoxy-4-methylphenyl)-N-methyl-2-methylsulfonylpropan-1-amine?
The canonical SMILES for 1-(5-bromo-2-methoxy-4-methylphenyl)-N-methyl-2-methylsulfonylpropan-1-amine is CNC(c1cc(Br)c(C)cc1OC)C(C)S(C)(=O)=O.
What is the InChIKey of 1-(5-bromo-2-methoxy-4-methylphenyl)-N-methyl-2-methylsulfonylpropan-1-amine?
The InChIKey is HWGPLLSKHPCNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO3S/c1-8-6-12(18-4)10(7-11(8)14)13(15-3)9(2)19(5,16)17/h6-7,9,13,15H,1-5H3.
What are the key properties of 1-(5-bromo-2-methoxy-4-methylphenyl)-N-methyl-2-methylsulfonylpropan-1-amine?
1-(5-bromo-2-methoxy-4-methylphenyl)-N-methyl-2-methylsulfonylpropan-1-amine has a molecular weight of 350.28 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxy-4-methylphenyl)-N-methyl-2-methylsulfonylpropan-1-amine is sourced from PubChem (CID 104518936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).