3-(3,6-dimethoxy-2-methylsulfonylphenyl)butan-1-amine

C13H21NO4S — CID 117463938

IUPAC3-(3,6-dimethoxy-2-methylsulfonylphenyl)butan-1-amine
SMILESCOc1ccc(OC)c(S(C)(=O)=O)c1C(C)CCN
InChIInChI=1S/C13H21NO4S/c1-9(7-8-14)12-10(17-2)5-6-11(18-3)13(12)19(4,15)16/h5-6,9H,7-8,14H2,1-4H3
InChIKeyWIGSJDGNDZZXIU-UHFFFAOYSA-N
MW287.38 g/mol
LogP1.56
Rot. Bonds6

About 3-(3,6-dimethoxy-2-methylsulfonylphenyl)butan-1-amine

3-(3,6-dimethoxy-2-methylsulfonylphenyl)butan-1-amine (PubChem CID 117463938) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is 3-(3,6-dimethoxy-2-methylsulfonylphenyl)butan-1-amine.

Molecular Properties

Compound Name3-(3,6-dimethoxy-2-methylsulfonylphenyl)butan-1-amine
PubChem CID117463938
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC Name3-(3,6-dimethoxy-2-methylsulfonylphenyl)butan-1-amine
SMILESCOc1ccc(OC)c(S(C)(=O)=O)c1C(C)CCN
InChIInChI=1S/C13H21NO4S/c1-9(7-8-14)12-10(17-2)5-6-11(18-3)13(12)19(4,15)16/h5-6,9H,7-8,14H2,1-4H3
InChIKeyWIGSJDGNDZZXIU-UHFFFAOYSA-N
XLogP1.56
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-fluoro-2,6-dimethoxyphenyl)butan-1-amine
CID 117327116
2-amino-2-(3,6-dimethoxy-2-methylsulfonylphenyl)acetic acid
CID 117467276
(3,6-dimethoxy-2-methylsulfonylphenyl)methanamine
CID 117365219
3-(3,4-dimethoxyphenyl)butan-1-amine
CID 3056378
3-(3,4-dimethoxyphenyl)butan-1-amine;hydrochloride
CID 3056377
3-(2-ethoxy-6-methoxyphenyl)butan-1-amine
CID 117320562
2-(4-aminobutan-2-yl)-3-chloro-6-methoxyphenol
CID 117331674
3-[2-methoxy-6-(trifluoromethyl)phenyl]butan-1-amine
CID 117370072
2-(3-methoxy-2-methylsulfonylphenyl)ethanamine
CID 117330971
3-(3-ethoxy-4-methoxyphenyl)butan-1-amine
CID 116989291
3-[3-methoxy-4-(methoxymethyl)phenyl]butan-1-amine
CID 117320551
2-(6-methoxy-2,3-dimethylphenyl)propan-1-amine
CID 117284105

Frequently Asked Questions

What is the IUPAC name of 3-(3,6-dimethoxy-2-methylsulfonylphenyl)butan-1-amine?
The IUPAC name of 3-(3,6-dimethoxy-2-methylsulfonylphenyl)butan-1-amine (CID 117463938) is 3-(3,6-dimethoxy-2-methylsulfonylphenyl)butan-1-amine.
What is the SMILES notation for 3-(3,6-dimethoxy-2-methylsulfonylphenyl)butan-1-amine?
The canonical SMILES for 3-(3,6-dimethoxy-2-methylsulfonylphenyl)butan-1-amine is COc1ccc(OC)c(S(C)(=O)=O)c1C(C)CCN.
What is the InChIKey of 3-(3,6-dimethoxy-2-methylsulfonylphenyl)butan-1-amine?
The InChIKey is WIGSJDGNDZZXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S/c1-9(7-8-14)12-10(17-2)5-6-11(18-3)13(12)19(4,15)16/h5-6,9H,7-8,14H2,1-4H3.
What are the key properties of 3-(3,6-dimethoxy-2-methylsulfonylphenyl)butan-1-amine?
3-(3,6-dimethoxy-2-methylsulfonylphenyl)butan-1-amine has a molecular weight of 287.38 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-dimethoxy-2-methylsulfonylphenyl)butan-1-amine is sourced from PubChem (CID 117463938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).