1-(3-methoxyphenyl)-3-methylsulfonylbutan-2-amine

C12H19NO3S — CID 113422144

IUPAC1-(3-methoxyphenyl)-3-methylsulfonylbutan-2-amine
SMILESCOc1cccc(CC(N)C(C)S(C)(=O)=O)c1
InChIInChI=1S/C12H19NO3S/c1-9(17(3,14)15)12(13)8-10-5-4-6-11(7-10)16-2/h4-7,9,12H,8,13H2,1-3H3
InChIKeyPQVPOVSYCQUFMG-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.00
Rot. Bonds5

About 1-(3-methoxyphenyl)-3-methylsulfonylbutan-2-amine

1-(3-methoxyphenyl)-3-methylsulfonylbutan-2-amine (PubChem CID 113422144) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-methylsulfonylbutan-2-amine.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-methylsulfonylbutan-2-amine
PubChem CID113422144
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name1-(3-methoxyphenyl)-3-methylsulfonylbutan-2-amine
SMILESCOc1cccc(CC(N)C(C)S(C)(=O)=O)c1
InChIInChI=1S/C12H19NO3S/c1-9(17(3,14)15)12(13)8-10-5-4-6-11(7-10)16-2/h4-7,9,12H,8,13H2,1-3H3
InChIKeyPQVPOVSYCQUFMG-UHFFFAOYSA-N
XLogP1.00
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-chloro-3-methylsulfonylbutyl)-3-methoxybenzene
CID 104522131
3-ethoxy-1-(3-methoxyphenyl)butan-2-amine
CID 64541774
4-(3-methoxyphenyl)-3-methylbutan-2-amine
CID 60995099
1-chloro-2-(3-methoxyphenyl)ethanamine
CID 67681258
3-fluoro-4-(3-methoxyphenyl)butan-2-amine
CID 105450748
1-[(2S)-2-bromopropyl]-3-methoxybenzene
CID 129368805
1-methoxy-3-(2-methoxypropyl)benzene
CID 56987806
2-[(3-methoxyphenyl)methyl]-4-methylsulfonylbutan-1-amine
CID 62529808
(2S)-2-amino-3-(3-methoxyphenyl)propan-1-ol
CID 28804581
(1S)-1,2-bis(3-methoxyphenyl)ethanamine
CID 40618709
3-[(3-methoxyphenyl)methylsulfonyl]butan-1-amine
CID 81195040
1-[3-(3,5-dimethoxyphenoxy)phenyl]propan-2-amine
CID 63941754

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-methylsulfonylbutan-2-amine?
The IUPAC name of 1-(3-methoxyphenyl)-3-methylsulfonylbutan-2-amine (CID 113422144) is 1-(3-methoxyphenyl)-3-methylsulfonylbutan-2-amine.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-methylsulfonylbutan-2-amine?
The canonical SMILES for 1-(3-methoxyphenyl)-3-methylsulfonylbutan-2-amine is COc1cccc(CC(N)C(C)S(C)(=O)=O)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-methylsulfonylbutan-2-amine?
The InChIKey is PQVPOVSYCQUFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-9(17(3,14)15)12(13)8-10-5-4-6-11(7-10)16-2/h4-7,9,12H,8,13H2,1-3H3.
What are the key properties of 1-(3-methoxyphenyl)-3-methylsulfonylbutan-2-amine?
1-(3-methoxyphenyl)-3-methylsulfonylbutan-2-amine has a molecular weight of 257.35 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-methylsulfonylbutan-2-amine is sourced from PubChem (CID 113422144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).