N-[2-(4-aminophenyl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide

C13H16N2O3 — CID 63237622

IUPACN-[2-(4-aminophenyl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESNc1ccc(CCNC(=O)C2=COCCO2)cc1
InChIInChI=1S/C13H16N2O3/c14-11-3-1-10(2-4-11)5-6-15-13(16)12-9-17-7-8-18-12/h1-4,9H,5-8,14H2,(H,15,16)
InChIKeyQUKPNMHXGUJPKM-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.82
Rot. Bonds4

About N-[2-(4-aminophenyl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide

N-[2-(4-aminophenyl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 63237622) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID63237622
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC NameN-[2-(4-aminophenyl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESNc1ccc(CCNC(=O)C2=COCCO2)cc1
InChIInChI=1S/C13H16N2O3/c14-11-3-1-10(2-4-11)5-6-15-13(16)12-9-17-7-8-18-12/h1-4,9H,5-8,14H2,(H,15,16)
InChIKeyQUKPNMHXGUJPKM-UHFFFAOYSA-N
XLogP0.82
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(2-phenylethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 18108680
4-amino-N-[2-(4-aminophenyl)ethyl]benzamide
CID 110483115
N-benzyl-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 7732666
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 5186489
CID 23389090
CID 23389090
N-(1H-pyrrol-3-ylmethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 106385305
N-[2-(4-aminophenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 119549582
N-[2-(4-aminophenyl)ethyl]-4-propylbenzamide
CID 119549241
N-(2-hydroxypropyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 43392740
N-[(4-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 24575317
N-[2-(4-aminophenyl)ethyl]-2-fluorobenzamide
CID 39359576
N-[2-(4-aminophenyl)ethyl]-2-bromofuran-3-carboxamide
CID 106850800

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 63237622) is N-[2-(4-aminophenyl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide is Nc1ccc(CCNC(=O)C2=COCCO2)cc1.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is QUKPNMHXGUJPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c14-11-3-1-10(2-4-11)5-6-15-13(16)12-9-17-7-8-18-12/h1-4,9H,5-8,14H2,(H,15,16).
What are the key properties of N-[2-(4-aminophenyl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-[2-(4-aminophenyl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 248.28 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 63237622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).