N-[1-(4-ethoxyphenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine

C16H17N3OSe — CID 43715912

IUPACN-[1-(4-ethoxyphenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine
SMILESCCOc1ccc(C(C)Nc2cccc3n[se]nc23)cc1
InChIInChI=1S/C16H17N3OSe/c1-3-20-13-9-7-12(8-10-13)11(2)17-14-5-4-6-15-16(14)19-21-18-15/h4-11,17H,3H2,1-2H3
InChIKeyHHISYHRUXLTQQP-UHFFFAOYSA-N
MW346.29 g/mol
LogP3.26
Rot. Bonds5

About N-[1-(4-ethoxyphenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine

N-[1-(4-ethoxyphenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine (PubChem CID 43715912) has the molecular formula C16H17N3OSe and a molecular weight of 346.29 g/mol. Its IUPAC name is N-[1-(4-ethoxyphenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine.

Molecular Properties

Compound NameN-[1-(4-ethoxyphenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine
PubChem CID43715912
Molecular FormulaC16H17N3OSe
Molecular Weight346.29 g/mol
Exact Mass347.05
IUPAC NameN-[1-(4-ethoxyphenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine
SMILESCCOc1ccc(C(C)Nc2cccc3n[se]nc23)cc1
InChIInChI=1S/C16H17N3OSe/c1-3-20-13-9-7-12(8-10-13)11(2)17-14-5-4-6-15-16(14)19-21-18-15/h4-11,17H,3H2,1-2H3
InChIKeyHHISYHRUXLTQQP-UHFFFAOYSA-N
XLogP3.26
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(2,1,3-benzoselenadiazol-4-ylamino)ethyl]phenol
CID 43715966
N-[1-(2-methylphenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine
CID 43715970
3-bromo-N-[1-(4-ethoxyphenyl)ethyl]-2-methylaniline
CID 107630164
N-[1-(4-ethoxyphenyl)ethyl]-1H-indazol-4-amine
CID 60931875
N-(2-methyl-1-phenylpropyl)-2,1,3-benzoselenadiazol-4-amine
CID 43784901
N-[1-(3,4-dichlorophenyl)propyl]-2,1,3-benzoselenadiazol-4-amine
CID 43784851
2,6-dibromo-N-[1-(4-ethoxyphenyl)ethyl]aniline
CID 107597432
2,5-dichloro-N-[1-(4-ethoxyphenyl)ethyl]-4-methylaniline
CID 104726016
N-[1-(4-ethoxyphenyl)ethyl]-6-fluoropyridin-2-amine
CID 115591068
N-[1-(4-ethoxyphenyl)ethyl]-4-methylpyridin-3-amine
CID 55203039
N-(1-cyclopropylpropyl)-2,1,3-benzoselenadiazol-4-amine
CID 64919702
N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2,1,3-benzoselenadiazol-4-amine
CID 43716043

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethoxyphenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine?
The IUPAC name of N-[1-(4-ethoxyphenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine (CID 43715912) is N-[1-(4-ethoxyphenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine.
What is the SMILES notation for N-[1-(4-ethoxyphenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine?
The canonical SMILES for N-[1-(4-ethoxyphenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine is CCOc1ccc(C(C)Nc2cccc3n[se]nc23)cc1.
What is the InChIKey of N-[1-(4-ethoxyphenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine?
The InChIKey is HHISYHRUXLTQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OSe/c1-3-20-13-9-7-12(8-10-13)11(2)17-14-5-4-6-15-16(14)19-21-18-15/h4-11,17H,3H2,1-2H3.
What are the key properties of N-[1-(4-ethoxyphenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine?
N-[1-(4-ethoxyphenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine has a molecular weight of 346.29 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethoxyphenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine is sourced from PubChem (CID 43715912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).