N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylsulfonylpropan-2-amine

C14H23NO4S2 — CID 64988656

IUPACN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylsulfonylpropan-2-amine
SMILESCOc1cc(CNC(C)CS(C)(=O)=O)c(SC)cc1OC
InChIInChI=1S/C14H23NO4S2/c1-10(9-21(5,16)17)15-8-11-6-12(18-2)13(19-3)7-14(11)20-4/h6-7,10,15H,8-9H2,1-5H3
InChIKeyLIXGZAWDDYHLMC-UHFFFAOYSA-N
MW333.48 g/mol
LogP1.95
Rot. Bonds8

About N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylsulfonylpropan-2-amine

N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylsulfonylpropan-2-amine (PubChem CID 64988656) has the molecular formula C14H23NO4S2 and a molecular weight of 333.48 g/mol. Its IUPAC name is N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylsulfonylpropan-2-amine.

Molecular Properties

Compound NameN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylsulfonylpropan-2-amine
PubChem CID64988656
Molecular FormulaC14H23NO4S2
Molecular Weight333.48 g/mol
Exact Mass333.11
IUPAC NameN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylsulfonylpropan-2-amine
SMILESCOc1cc(CNC(C)CS(C)(=O)=O)c(SC)cc1OC
InChIInChI=1S/C14H23NO4S2/c1-10(9-21(5,16)17)15-8-11-6-12(18-2)13(19-3)7-14(11)20-4/h6-7,10,15H,8-9H2,1-5H3
InChIKeyLIXGZAWDDYHLMC-UHFFFAOYSA-N
XLogP1.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pent-4-en-2-amine
CID 115646570
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pentan-1-amine
CID 64989480
N-[[2-(methoxymethyl)phenyl]methyl]-1-methylsulfonylpropan-2-amine
CID 64630766
5-[(4,5-dimethoxy-2-methylsulfanylphenyl)methylamino]pentan-2-ol
CID 107267848
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 64988157
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]piperidin-1-amine
CID 83007460
4-fluoro-2-[(1-methylsulfonylpropan-2-ylamino)methyl]benzonitrile
CID 107904386
1-(4,5-dimethoxy-2-methylsulfanylphenyl)-N-[(1-propan-2-ylcyclopropyl)methyl]methanamine
CID 103743388
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pent-4-yn-1-amine
CID 103701687
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclobutanamine
CID 64988551
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclopent-3-en-1-amine
CID 115696344
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-methylpentan-2-amine
CID 43775679

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylsulfonylpropan-2-amine?
The IUPAC name of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylsulfonylpropan-2-amine (CID 64988656) is N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylsulfonylpropan-2-amine.
What is the SMILES notation for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylsulfonylpropan-2-amine?
The canonical SMILES for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylsulfonylpropan-2-amine is COc1cc(CNC(C)CS(C)(=O)=O)c(SC)cc1OC.
What is the InChIKey of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylsulfonylpropan-2-amine?
The InChIKey is LIXGZAWDDYHLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S2/c1-10(9-21(5,16)17)15-8-11-6-12(18-2)13(19-3)7-14(11)20-4/h6-7,10,15H,8-9H2,1-5H3.
What are the key properties of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylsulfonylpropan-2-amine?
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylsulfonylpropan-2-amine has a molecular weight of 333.48 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylsulfonylpropan-2-amine is sourced from PubChem (CID 64988656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).