4-methoxy-3-(2-methylbutylsulfonylmethyl)aniline

C13H21NO3S — CID 107751659

IUPAC4-methoxy-3-(2-methylbutylsulfonylmethyl)aniline
SMILESCCC(C)CS(=O)(=O)Cc1cc(N)ccc1OC
InChIInChI=1S/C13H21NO3S/c1-4-10(2)8-18(15,16)9-11-7-12(14)5-6-13(11)17-3/h5-7,10H,4,8-9,14H2,1-3H3
InChIKeySKDXHROMKKSRRP-UHFFFAOYSA-N
MW271.38 g/mol
LogP2.24
Rot. Bonds6

About 4-methoxy-3-(2-methylbutylsulfonylmethyl)aniline

4-methoxy-3-(2-methylbutylsulfonylmethyl)aniline (PubChem CID 107751659) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 4-methoxy-3-(2-methylbutylsulfonylmethyl)aniline.

Molecular Properties

Compound Name4-methoxy-3-(2-methylbutylsulfonylmethyl)aniline
PubChem CID107751659
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name4-methoxy-3-(2-methylbutylsulfonylmethyl)aniline
SMILESCCC(C)CS(=O)(=O)Cc1cc(N)ccc1OC
InChIInChI=1S/C13H21NO3S/c1-4-10(2)8-18(15,16)9-11-7-12(14)5-6-13(11)17-3/h5-7,10H,4,8-9,14H2,1-3H3
InChIKeySKDXHROMKKSRRP-UHFFFAOYSA-N
XLogP2.24
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-3-(3-methoxypropylsulfonylmethyl)aniline
CID 63855745
4-methoxy-3-[(2-methylphenyl)methylsulfonylmethyl]aniline
CID 62770354
1-[(2-methoxy-5-methylphenyl)methylsulfonyl]butan-2-amine
CID 81194922
3-(tert-butylsulfonylmethyl)-4-methoxyaniline
CID 43444347
4-amino-1-methoxy-2-[(sulfamoylamino)methyl]benzene
CID 114958694
4-ethoxy-3-(3-methylbutylsulfonylmethyl)aniline
CID 107751673
1-[4-ethoxy-3-(2-methylbutylsulfonylmethyl)phenyl]ethanamine
CID 107759746
3-[(4-bromophenyl)sulfonylmethyl]-4-methoxyaniline
CID 43444077
3-(butan-2-ylsulfonylmethyl)-4-ethoxyaniline
CID 43382318
4-methoxy-3-[(3-methoxyphenyl)sulfonylmethyl]aniline
CID 43444316
3-[(2-chlorophenyl)sulfonylmethyl]-4-methoxyaniline
CID 43444174
3-(2-amino-2-methylpropyl)-4-methoxyaniline
CID 84665627

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(2-methylbutylsulfonylmethyl)aniline?
The IUPAC name of 4-methoxy-3-(2-methylbutylsulfonylmethyl)aniline (CID 107751659) is 4-methoxy-3-(2-methylbutylsulfonylmethyl)aniline.
What is the SMILES notation for 4-methoxy-3-(2-methylbutylsulfonylmethyl)aniline?
The canonical SMILES for 4-methoxy-3-(2-methylbutylsulfonylmethyl)aniline is CCC(C)CS(=O)(=O)Cc1cc(N)ccc1OC.
What is the InChIKey of 4-methoxy-3-(2-methylbutylsulfonylmethyl)aniline?
The InChIKey is SKDXHROMKKSRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-4-10(2)8-18(15,16)9-11-7-12(14)5-6-13(11)17-3/h5-7,10H,4,8-9,14H2,1-3H3.
What are the key properties of 4-methoxy-3-(2-methylbutylsulfonylmethyl)aniline?
4-methoxy-3-(2-methylbutylsulfonylmethyl)aniline has a molecular weight of 271.38 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(2-methylbutylsulfonylmethyl)aniline is sourced from PubChem (CID 107751659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).