4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-ethoxybenzene-1,4-diamine

C13H20N2O3S — CID 81038675

IUPAC4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-ethoxybenzene-1,4-diamine
SMILESCCOc1cc(NCC2CCCS2(=O)=O)ccc1N
InChIInChI=1S/C13H20N2O3S/c1-2-18-13-8-10(5-6-12(13)14)15-9-11-4-3-7-19(11,16)17/h5-6,8,11,15H,2-4,7,9,14H2,1H3
InChIKeyVZSBGVXRYCRAGT-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.66
Rot. Bonds5

About 4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-ethoxybenzene-1,4-diamine

4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-ethoxybenzene-1,4-diamine (PubChem CID 81038675) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-ethoxybenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-ethoxybenzene-1,4-diamine
PubChem CID81038675
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-ethoxybenzene-1,4-diamine
SMILESCCOc1cc(NCC2CCCS2(=O)=O)ccc1N
InChIInChI=1S/C13H20N2O3S/c1-2-18-13-8-10(5-6-12(13)14)15-9-11-4-3-7-19(11,16)17/h5-6,8,11,15H,2-4,7,9,14H2,1H3
InChIKeyVZSBGVXRYCRAGT-UHFFFAOYSA-N
XLogP1.66
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-[(1,1-dioxothiolan-2-yl)methyl]benzene-1,2,4-triamine
CID 106751026
2-ethoxy-4-N-(oxolan-2-ylmethyl)benzene-1,4-diamine
CID 55232740
3-N-[(1,1-dioxothiolan-2-yl)methyl]-5-methylbenzene-1,3-diamine
CID 112648119
2-ethoxy-4-N-(oxan-2-ylmethyl)benzene-1,4-diamine
CID 55233551
N-[(1,1-dioxothiolan-2-yl)methyl]-3-ethoxy-5-nitroaniline
CID 81041643
4-N-(2-cyclobutylethyl)-2-ethoxybenzene-1,4-diamine
CID 113478541
4-N-[(4-methylcyclohexyl)methyl]-2-propoxybenzene-1,4-diamine
CID 63676721
4-N-(2,2-dimethylpropyl)-2-ethoxybenzene-1,4-diamine
CID 63670004
2-(4-amino-3-ethoxyanilino)-1-cyclopropylethanol
CID 55232564
2-ethoxy-4-N-(2-methylsulfonylethyl)benzene-1,4-diamine
CID 63671672
ethyl 2-(4-amino-3-ethoxyanilino)acetate
CID 63670664
4-bromo-1-N-[(1,1-dioxothiolan-2-yl)methyl]benzene-1,2-diamine
CID 81038671

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-ethoxybenzene-1,4-diamine?
The IUPAC name of 4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-ethoxybenzene-1,4-diamine (CID 81038675) is 4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-ethoxybenzene-1,4-diamine.
What is the SMILES notation for 4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-ethoxybenzene-1,4-diamine?
The canonical SMILES for 4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-ethoxybenzene-1,4-diamine is CCOc1cc(NCC2CCCS2(=O)=O)ccc1N.
What is the InChIKey of 4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-ethoxybenzene-1,4-diamine?
The InChIKey is VZSBGVXRYCRAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-2-18-13-8-10(5-6-12(13)14)15-9-11-4-3-7-19(11,16)17/h5-6,8,11,15H,2-4,7,9,14H2,1H3.
What are the key properties of 4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-ethoxybenzene-1,4-diamine?
4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-ethoxybenzene-1,4-diamine has a molecular weight of 284.38 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-ethoxybenzene-1,4-diamine is sourced from PubChem (CID 81038675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).