4-methoxy-N,2-dimethyl-1-(3-methylsulfonylphenyl)butan-1-amine

C14H23NO3S — CID 105044611

IUPAC4-methoxy-N,2-dimethyl-1-(3-methylsulfonylphenyl)butan-1-amine
SMILESCNC(c1cccc(S(C)(=O)=O)c1)C(C)CCOC
InChIInChI=1S/C14H23NO3S/c1-11(8-9-18-3)14(15-2)12-6-5-7-13(10-12)19(4,16)17/h5-7,10-11,14-15H,8-9H2,1-4H3
InChIKeyUCLUTSLLXVDTIL-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.02
Rot. Bonds7

About 4-methoxy-N,2-dimethyl-1-(3-methylsulfonylphenyl)butan-1-amine

4-methoxy-N,2-dimethyl-1-(3-methylsulfonylphenyl)butan-1-amine (PubChem CID 105044611) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is 4-methoxy-N,2-dimethyl-1-(3-methylsulfonylphenyl)butan-1-amine.

Molecular Properties

Compound Name4-methoxy-N,2-dimethyl-1-(3-methylsulfonylphenyl)butan-1-amine
PubChem CID105044611
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name4-methoxy-N,2-dimethyl-1-(3-methylsulfonylphenyl)butan-1-amine
SMILESCNC(c1cccc(S(C)(=O)=O)c1)C(C)CCOC
InChIInChI=1S/C14H23NO3S/c1-11(8-9-18-3)14(15-2)12-6-5-7-13(10-12)19(4,16)17/h5-7,10-11,14-15H,8-9H2,1-4H3
InChIKeyUCLUTSLLXVDTIL-UHFFFAOYSA-N
XLogP2.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-N,2-dimethyl-1-(4-methylsulfonylphenyl)butan-1-amine
CID 105044402
2-methoxy-N-methyl-1-(3-methylsulfonylphenyl)ethanamine
CID 105008924
(1R)-N-methyl-1-(3-methylsulfonylphenyl)ethanamine
CID 130699454
N-methyl-1-(3-methylsulfonylphenyl)ethanamine
CID 112704192
2-methoxy-1-(3-methylsulfonylphenyl)ethanamine
CID 112693329
2-methoxy-1-(3-methylsulfonylphenyl)ethanol
CID 115819101
2-methyl-1-(3-methylsulfonylphenyl)butan-1-amine
CID 105017402
1-(difluoromethyl)-3-methylsulfonylbenzene
CID 154791321
1-(2-methoxyethylsulfonyl)-3-propan-2-ylbenzene
CID 176665964
N,2-dimethyl-1-(3-methylphenyl)pentan-1-amine
CID 115789704
ethane;1-(2-methoxyethylsulfonyl)-3-propan-2-ylbenzene
CID 176665963
N-(3-methoxypropyl)-2-(3-methylsulfonylphenoxy)propan-1-amine
CID 62582683

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N,2-dimethyl-1-(3-methylsulfonylphenyl)butan-1-amine?
The IUPAC name of 4-methoxy-N,2-dimethyl-1-(3-methylsulfonylphenyl)butan-1-amine (CID 105044611) is 4-methoxy-N,2-dimethyl-1-(3-methylsulfonylphenyl)butan-1-amine.
What is the SMILES notation for 4-methoxy-N,2-dimethyl-1-(3-methylsulfonylphenyl)butan-1-amine?
The canonical SMILES for 4-methoxy-N,2-dimethyl-1-(3-methylsulfonylphenyl)butan-1-amine is CNC(c1cccc(S(C)(=O)=O)c1)C(C)CCOC.
What is the InChIKey of 4-methoxy-N,2-dimethyl-1-(3-methylsulfonylphenyl)butan-1-amine?
The InChIKey is UCLUTSLLXVDTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-11(8-9-18-3)14(15-2)12-6-5-7-13(10-12)19(4,16)17/h5-7,10-11,14-15H,8-9H2,1-4H3.
What are the key properties of 4-methoxy-N,2-dimethyl-1-(3-methylsulfonylphenyl)butan-1-amine?
4-methoxy-N,2-dimethyl-1-(3-methylsulfonylphenyl)butan-1-amine has a molecular weight of 285.41 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N,2-dimethyl-1-(3-methylsulfonylphenyl)butan-1-amine is sourced from PubChem (CID 105044611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).