3,4-diethoxy-N-(3-methylsulfonylpropyl)aniline

C14H23NO4S — CID 63191159

IUPAC3,4-diethoxy-N-(3-methylsulfonylpropyl)aniline
SMILESCCOc1ccc(NCCCS(C)(=O)=O)cc1OCC
InChIInChI=1S/C14H23NO4S/c1-4-18-13-8-7-12(11-14(13)19-5-2)15-9-6-10-20(3,16)17/h7-8,11,15H,4-6,9-10H2,1-3H3
InChIKeyQDAAGFORNDEARB-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.33
Rot. Bonds9

About 3,4-diethoxy-N-(3-methylsulfonylpropyl)aniline

3,4-diethoxy-N-(3-methylsulfonylpropyl)aniline (PubChem CID 63191159) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is 3,4-diethoxy-N-(3-methylsulfonylpropyl)aniline.

Molecular Properties

Compound Name3,4-diethoxy-N-(3-methylsulfonylpropyl)aniline
PubChem CID63191159
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Name3,4-diethoxy-N-(3-methylsulfonylpropyl)aniline
SMILESCCOc1ccc(NCCCS(C)(=O)=O)cc1OCC
InChIInChI=1S/C14H23NO4S/c1-4-18-13-8-7-12(11-14(13)19-5-2)15-9-6-10-20(3,16)17/h7-8,11,15H,4-6,9-10H2,1-3H3
InChIKeyQDAAGFORNDEARB-UHFFFAOYSA-N
XLogP2.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-4-N-(2-methylsulfonylethyl)benzene-1,4-diamine
CID 63671672
N'-(3,4-diethoxyphenyl)propane-1,3-diamine
CID 62505868
N-[5-(3,4-diethoxyanilino)pentyl]propane-2-sulfonamide
CID 59549730
4-(3,4-diethoxyanilino)-N-methylbutanamide
CID 63890112
N-(3-methylsulfonylpropyl)-4-nitro-3-propoxyaniline
CID 63670774
4-ethoxy-3-methoxy-N-pentylaniline
CID 43229052
3,4-diethoxy-N-hept-6-enylaniline
CID 107006456
3-(3-ethoxy-4-nitroanilino)propane-1-sulfonamide
CID 63669790
N-butyl-3,4-dipropoxyaniline
CID 83961551
1,2-diethoxy-4-(sulfamoylamino)benzene
CID 112573189
3,4-diethoxy-N-(2-phenylethyl)aniline
CID 29291848
2-(4-amino-3-ethoxyanilino)-N-ethylethanesulfonamide
CID 106334327

Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxy-N-(3-methylsulfonylpropyl)aniline?
The IUPAC name of 3,4-diethoxy-N-(3-methylsulfonylpropyl)aniline (CID 63191159) is 3,4-diethoxy-N-(3-methylsulfonylpropyl)aniline.
What is the SMILES notation for 3,4-diethoxy-N-(3-methylsulfonylpropyl)aniline?
The canonical SMILES for 3,4-diethoxy-N-(3-methylsulfonylpropyl)aniline is CCOc1ccc(NCCCS(C)(=O)=O)cc1OCC.
What is the InChIKey of 3,4-diethoxy-N-(3-methylsulfonylpropyl)aniline?
The InChIKey is QDAAGFORNDEARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S/c1-4-18-13-8-7-12(11-14(13)19-5-2)15-9-6-10-20(3,16)17/h7-8,11,15H,4-6,9-10H2,1-3H3.
What are the key properties of 3,4-diethoxy-N-(3-methylsulfonylpropyl)aniline?
3,4-diethoxy-N-(3-methylsulfonylpropyl)aniline has a molecular weight of 301.41 g/mol, XLogP of 2.33, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxy-N-(3-methylsulfonylpropyl)aniline is sourced from PubChem (CID 63191159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).