1-methoxy-4-methylsulfonyl-1-phenylbutan-2-amine

C12H19NO3S — CID 116772803

IUPAC1-methoxy-4-methylsulfonyl-1-phenylbutan-2-amine
SMILESCOC(c1ccccc1)C(N)CCS(C)(=O)=O
InChIInChI=1S/C12H19NO3S/c1-16-12(10-6-4-3-5-7-10)11(13)8-9-17(2,14)15/h3-7,11-12H,8-9,13H2,1-2H3
InChIKeyZTILHIKYUDBORM-UHFFFAOYSA-N
MW257.36 g/mol
LogP1.14
Rot. Bonds6

About 1-methoxy-4-methylsulfonyl-1-phenylbutan-2-amine

1-methoxy-4-methylsulfonyl-1-phenylbutan-2-amine (PubChem CID 116772803) has the molecular formula C12H19NO3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 1-methoxy-4-methylsulfonyl-1-phenylbutan-2-amine.

Molecular Properties

Compound Name1-methoxy-4-methylsulfonyl-1-phenylbutan-2-amine
PubChem CID116772803
Molecular FormulaC12H19NO3S
Molecular Weight257.36 g/mol
Exact Mass257.11
IUPAC Name1-methoxy-4-methylsulfonyl-1-phenylbutan-2-amine
SMILESCOC(c1ccccc1)C(N)CCS(C)(=O)=O
InChIInChI=1S/C12H19NO3S/c1-16-12(10-6-4-3-5-7-10)11(13)8-9-17(2,14)15/h3-7,11-12H,8-9,13H2,1-2H3
InChIKeyZTILHIKYUDBORM-UHFFFAOYSA-N
XLogP1.14
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methoxy-5-methyl-1-phenylhexan-2-amine
CID 116772767
(1R,2S)-1-methoxy-4-methyl-1-phenylpentan-2-amine
CID 12051472
4-methylsulfonyl-2-phenylbutanoic acid
CID 65429649
4-methoxy-1-methylsulfonylpentan-3-amine
CID 79617033
[(1S,2S)-2-amino-1,2-diphenylethyl] methanesulfonate
CID 101113765
3-amino-N-(4-methylsulfonylbutan-2-yl)-3-phenylpropanamide
CID 119952293
1-methoxy-1-phenyl-3-propoxypropan-2-amine
CID 116773005
2-amino-N-(2,2-diphenylethyl)-4-methylsulfonylbutanamide
CID 119956068
2-amino-4-methylsulfonyl-N-(1-phenylethyl)butanamide
CID 24699634
benzyl (2S)-2-amino-4-methylsulfonylbutanoate
CID 22869170
3-(5-chloro-2-fluorophenyl)-1-methoxy-1-phenylpropan-2-amine
CID 103049191
2-amino-4-methylsulfonyl-N-(3-phenylbutyl)butanamide
CID 62987343

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-methylsulfonyl-1-phenylbutan-2-amine?
The IUPAC name of 1-methoxy-4-methylsulfonyl-1-phenylbutan-2-amine (CID 116772803) is 1-methoxy-4-methylsulfonyl-1-phenylbutan-2-amine.
What is the SMILES notation for 1-methoxy-4-methylsulfonyl-1-phenylbutan-2-amine?
The canonical SMILES for 1-methoxy-4-methylsulfonyl-1-phenylbutan-2-amine is COC(c1ccccc1)C(N)CCS(C)(=O)=O.
What is the InChIKey of 1-methoxy-4-methylsulfonyl-1-phenylbutan-2-amine?
The InChIKey is ZTILHIKYUDBORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-16-12(10-6-4-3-5-7-10)11(13)8-9-17(2,14)15/h3-7,11-12H,8-9,13H2,1-2H3.
What are the key properties of 1-methoxy-4-methylsulfonyl-1-phenylbutan-2-amine?
1-methoxy-4-methylsulfonyl-1-phenylbutan-2-amine has a molecular weight of 257.36 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-methylsulfonyl-1-phenylbutan-2-amine is sourced from PubChem (CID 116772803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).