1-[(3,4-dimethoxyphenyl)methylsulfonyl]propan-2-amine

C12H19NO4S — CID 81188878

IUPAC1-[(3,4-dimethoxyphenyl)methylsulfonyl]propan-2-amine
SMILESCOc1ccc(CS(=O)(=O)CC(C)N)cc1OC
InChIInChI=1S/C12H19NO4S/c1-9(13)7-18(14,15)8-10-4-5-11(16-2)12(6-10)17-3/h4-6,9H,7-8,13H2,1-3H3
InChIKeyOIMKWQKYHPKINS-UHFFFAOYSA-N
MW273.35 g/mol
LogP0.97
Rot. Bonds6

About 1-[(3,4-dimethoxyphenyl)methylsulfonyl]propan-2-amine

1-[(3,4-dimethoxyphenyl)methylsulfonyl]propan-2-amine (PubChem CID 81188878) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methylsulfonyl]propan-2-amine.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methylsulfonyl]propan-2-amine
PubChem CID81188878
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name1-[(3,4-dimethoxyphenyl)methylsulfonyl]propan-2-amine
SMILESCOc1ccc(CS(=O)(=O)CC(C)N)cc1OC
InChIInChI=1S/C12H19NO4S/c1-9(13)7-18(14,15)8-10-4-5-11(16-2)12(6-10)17-3/h4-6,9H,7-8,13H2,1-3H3
InChIKeyOIMKWQKYHPKINS-UHFFFAOYSA-N
XLogP0.97
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]propane-2-sulfonamide
CID 47371248
2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-methylbutanoic acid
CID 105354511
1-(3,4-dimethoxyphenyl)-2-ethylsulfonylethanamine
CID 64645587
1-(3,4-dimethoxyphenyl)propan-2-yl methanesulfonate
CID 21192341
(4-ethoxy-3-methoxyphenyl)methanesulfonyl chloride
CID 165446004
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
1-[4-methoxy-3-(2-propan-2-ylsulfonylethoxy)phenyl]propan-2-amine
CID 106728370
2-amino-3-(3,4-dimethoxyphenyl)propanamide
CID 14132751
3-amino-N-[(3,4-dimethoxyphenyl)methyl]butanamide
CID 60836849
3-[4-(2-aminopropyl)-2-methoxyphenoxy]propanamide
CID 60906561
1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one
CID 22953564
1,2-dimethoxy-4-(methoxymethyl)benzene;sulfuryl dichloride
CID 87637876

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methylsulfonyl]propan-2-amine?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methylsulfonyl]propan-2-amine (CID 81188878) is 1-[(3,4-dimethoxyphenyl)methylsulfonyl]propan-2-amine.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methylsulfonyl]propan-2-amine?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methylsulfonyl]propan-2-amine is COc1ccc(CS(=O)(=O)CC(C)N)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methylsulfonyl]propan-2-amine?
The InChIKey is OIMKWQKYHPKINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-9(13)7-18(14,15)8-10-4-5-11(16-2)12(6-10)17-3/h4-6,9H,7-8,13H2,1-3H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methylsulfonyl]propan-2-amine?
1-[(3,4-dimethoxyphenyl)methylsulfonyl]propan-2-amine has a molecular weight of 273.35 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methylsulfonyl]propan-2-amine is sourced from PubChem (CID 81188878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).