2-[2-(2-methylpropoxy)ethoxy]-6-methylsulfonylaniline

C13H21NO4S — CID 106446807

IUPAC2-[2-(2-methylpropoxy)ethoxy]-6-methylsulfonylaniline
SMILESCC(C)COCCOc1cccc(S(C)(=O)=O)c1N
InChIInChI=1S/C13H21NO4S/c1-10(2)9-17-7-8-18-11-5-4-6-12(13(11)14)19(3,15)16/h4-6,10H,7-9,14H2,1-3H3
InChIKeyAPHAEEIKAXGZPS-UHFFFAOYSA-N
MW287.38 g/mol
LogP1.72
Rot. Bonds7

About 2-[2-(2-methylpropoxy)ethoxy]-6-methylsulfonylaniline

2-[2-(2-methylpropoxy)ethoxy]-6-methylsulfonylaniline (PubChem CID 106446807) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is 2-[2-(2-methylpropoxy)ethoxy]-6-methylsulfonylaniline.

Molecular Properties

Compound Name2-[2-(2-methylpropoxy)ethoxy]-6-methylsulfonylaniline
PubChem CID106446807
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC Name2-[2-(2-methylpropoxy)ethoxy]-6-methylsulfonylaniline
SMILESCC(C)COCCOc1cccc(S(C)(=O)=O)c1N
InChIInChI=1S/C13H21NO4S/c1-10(2)9-17-7-8-18-11-5-4-6-12(13(11)14)19(3,15)16/h4-6,10H,7-9,14H2,1-3H3
InChIKeyAPHAEEIKAXGZPS-UHFFFAOYSA-N
XLogP1.72
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-methoxyethoxy)propoxy]-6-methylsulfonylaniline
CID 103401034
2-methylsulfonyl-6-(3,3,3-trifluoropropoxy)aniline
CID 82954574
N-[2-(2-methylpropoxy)ethyl]-2-methylsulfonylaniline
CID 115641037
3-amino-N-methyl-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonamide
CID 106446796
(1S)-1-[2-[2-(2-methylpropoxy)ethoxy]phenyl]ethanol
CID 106453765
4-fluoro-2-[2-(2-methylpropoxy)ethoxy]aniline
CID 106446718
2-(2-methylsulfonylphenoxy)ethyl methanesulfonate
CID 121418636
2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 106447668
2,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonyl chloride
CID 106451024
N-[2-(2-methylpropoxy)ethyl]-2-methylsulfonylbenzamide
CID 60533042
2-amino-3-[2-(diethylamino)ethoxy]benzenesulfonamide
CID 112675117
4-[2-(2-methylpropoxy)ethoxy]pyridin-3-amine
CID 106446734

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylpropoxy)ethoxy]-6-methylsulfonylaniline?
The IUPAC name of 2-[2-(2-methylpropoxy)ethoxy]-6-methylsulfonylaniline (CID 106446807) is 2-[2-(2-methylpropoxy)ethoxy]-6-methylsulfonylaniline.
What is the SMILES notation for 2-[2-(2-methylpropoxy)ethoxy]-6-methylsulfonylaniline?
The canonical SMILES for 2-[2-(2-methylpropoxy)ethoxy]-6-methylsulfonylaniline is CC(C)COCCOc1cccc(S(C)(=O)=O)c1N.
What is the InChIKey of 2-[2-(2-methylpropoxy)ethoxy]-6-methylsulfonylaniline?
The InChIKey is APHAEEIKAXGZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S/c1-10(2)9-17-7-8-18-11-5-4-6-12(13(11)14)19(3,15)16/h4-6,10H,7-9,14H2,1-3H3.
What are the key properties of 2-[2-(2-methylpropoxy)ethoxy]-6-methylsulfonylaniline?
2-[2-(2-methylpropoxy)ethoxy]-6-methylsulfonylaniline has a molecular weight of 287.38 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylpropoxy)ethoxy]-6-methylsulfonylaniline is sourced from PubChem (CID 106446807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).