3-[(3-methoxyphenyl)methylsulfonyl]butan-1-amine

C12H19NO3S — CID 81195040

IUPAC3-[(3-methoxyphenyl)methylsulfonyl]butan-1-amine
SMILESCOc1cccc(CS(=O)(=O)C(C)CCN)c1
InChIInChI=1S/C12H19NO3S/c1-10(6-7-13)17(14,15)9-11-4-3-5-12(8-11)16-2/h3-5,8,10H,6-7,9,13H2,1-2H3
InChIKeyCRMGXHRCAKLLSQ-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.35
Rot. Bonds6

About 3-[(3-methoxyphenyl)methylsulfonyl]butan-1-amine

3-[(3-methoxyphenyl)methylsulfonyl]butan-1-amine (PubChem CID 81195040) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 3-[(3-methoxyphenyl)methylsulfonyl]butan-1-amine.

Molecular Properties

Compound Name3-[(3-methoxyphenyl)methylsulfonyl]butan-1-amine
PubChem CID81195040
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name3-[(3-methoxyphenyl)methylsulfonyl]butan-1-amine
SMILESCOc1cccc(CS(=O)(=O)C(C)CCN)c1
InChIInChI=1S/C12H19NO3S/c1-10(6-7-13)17(14,15)9-11-4-3-5-12(8-11)16-2/h3-5,8,10H,6-7,9,13H2,1-2H3
InChIKeyCRMGXHRCAKLLSQ-UHFFFAOYSA-N
XLogP1.35
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methoxy-3-[(3-methoxyphenyl)methylsulfonylmethyl]benzene
CID 20702839
4-(3-methoxyphenyl)-3-methylbutan-1-amine
CID 79002230
1-(3-methoxyphenyl)-3-methylsulfonylbutan-2-amine
CID 113422144
N-(4-amino-2-methylbutyl)-2-(3-methoxyphenyl)acetamide
CID 66090213
(2S)-N-ethyl-2-[(3-methoxyphenyl)methylsulfonyl]-N-phenylpropanamide
CID 51947128
(3-methoxyphenyl)methyl (2S)-2-amino-3-methylbutanoate
CID 61277798
4-(3-methoxyphenyl)-3-methylbutan-2-amine
CID 60995099
1-[1-[(3-methoxyphenyl)methylsulfonyl]piperidin-3-yl]ethanamine
CID 119984276
1-(benzenesulfonylmethyl)-3-methoxybenzene;ethane
CID 176977930
1-(4-chlorophenyl)-2-[(3-methoxyphenyl)methylsulfonyl]ethanol
CID 47562541
2-[(3-methoxyphenyl)methylsulfonyl]-2-methylpropanoic acid
CID 81229600
2-[(3-methoxyphenyl)methyl]-4-methylsulfonylbutan-1-amine
CID 62529808

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenyl)methylsulfonyl]butan-1-amine?
The IUPAC name of 3-[(3-methoxyphenyl)methylsulfonyl]butan-1-amine (CID 81195040) is 3-[(3-methoxyphenyl)methylsulfonyl]butan-1-amine.
What is the SMILES notation for 3-[(3-methoxyphenyl)methylsulfonyl]butan-1-amine?
The canonical SMILES for 3-[(3-methoxyphenyl)methylsulfonyl]butan-1-amine is COc1cccc(CS(=O)(=O)C(C)CCN)c1.
What is the InChIKey of 3-[(3-methoxyphenyl)methylsulfonyl]butan-1-amine?
The InChIKey is CRMGXHRCAKLLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-10(6-7-13)17(14,15)9-11-4-3-5-12(8-11)16-2/h3-5,8,10H,6-7,9,13H2,1-2H3.
What are the key properties of 3-[(3-methoxyphenyl)methylsulfonyl]butan-1-amine?
3-[(3-methoxyphenyl)methylsulfonyl]butan-1-amine has a molecular weight of 257.35 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenyl)methylsulfonyl]butan-1-amine is sourced from PubChem (CID 81195040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).