2-[3-(4-methoxyphenyl)sulfinylpropoxy]aniline

C16H19NO3S — CID 61302811

IUPAC2-[3-(4-methoxyphenyl)sulfinylpropoxy]aniline
SMILESCOc1ccc(S(=O)CCCOc2ccccc2N)cc1
InChIInChI=1S/C16H19NO3S/c1-19-13-7-9-14(10-8-13)21(18)12-4-11-20-16-6-3-2-5-15(16)17/h2-3,5-10H,4,11-12,17H2,1H3
InChIKeyWSVGCFZTMRLVNI-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.85
Rot. Bonds7

About 2-[3-(4-methoxyphenyl)sulfinylpropoxy]aniline

2-[3-(4-methoxyphenyl)sulfinylpropoxy]aniline (PubChem CID 61302811) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)sulfinylpropoxy]aniline.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)sulfinylpropoxy]aniline
PubChem CID61302811
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name2-[3-(4-methoxyphenyl)sulfinylpropoxy]aniline
SMILESCOc1ccc(S(=O)CCCOc2ccccc2N)cc1
InChIInChI=1S/C16H19NO3S/c1-19-13-7-9-14(10-8-13)21(18)12-4-11-20-16-6-3-2-5-15(16)17/h2-3,5-10H,4,11-12,17H2,1H3
InChIKeyWSVGCFZTMRLVNI-UHFFFAOYSA-N
XLogP2.85
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-bromophenyl)sulfinylpropoxy]aniline
CID 61289024
2-[2-(4-methoxyphenyl)sulfinylethoxy]benzonitrile
CID 64691895
2-[3-(2-fluorophenyl)sulfinylpropoxy]aniline
CID 61302417
hydroxylamine;7-[(S)-(4-methoxyphenyl)sulfinyl]heptanoic acid
CID 70154736
2-fluoro-4-[2-(4-methoxyphenoxy)ethylsulfinyl]aniline
CID 81192299
2-fluoro-4-(3-phenoxypropylsulfinyl)aniline
CID 81191334
3-(3-methoxyphenyl)sulfinyl-N-methylpropan-1-amine
CID 64659138
2-[2-(2-methoxyphenoxy)ethylsulfinyl]-6-methylaniline
CID 81186674
4-methoxy-2-(3-phenylpropylsulfinyl)aniline
CID 81206569
4-(4-methoxyphenyl)sulfinyl-2,2-dimethylbutan-1-amine
CID 81329116
2-(3-phenoxypropylsulfinyl)pyridin-3-amine
CID 62937847
2-[2-(4-methylphenoxy)ethoxy]aniline
CID 23010232

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenyl)sulfinylpropoxy]aniline?
The IUPAC name of 2-[3-(4-methoxyphenyl)sulfinylpropoxy]aniline (CID 61302811) is 2-[3-(4-methoxyphenyl)sulfinylpropoxy]aniline.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)sulfinylpropoxy]aniline?
The canonical SMILES for 2-[3-(4-methoxyphenyl)sulfinylpropoxy]aniline is COc1ccc(S(=O)CCCOc2ccccc2N)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenyl)sulfinylpropoxy]aniline?
The InChIKey is WSVGCFZTMRLVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-19-13-7-9-14(10-8-13)21(18)12-4-11-20-16-6-3-2-5-15(16)17/h2-3,5-10H,4,11-12,17H2,1H3.
What are the key properties of 2-[3-(4-methoxyphenyl)sulfinylpropoxy]aniline?
2-[3-(4-methoxyphenyl)sulfinylpropoxy]aniline has a molecular weight of 305.40 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)sulfinylpropoxy]aniline is sourced from PubChem (CID 61302811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).