4-[1-(2,1,3-benzoselenadiazol-4-ylamino)ethyl]phenol

C14H13N3OSe — CID 43715966

IUPAC4-[1-(2,1,3-benzoselenadiazol-4-ylamino)ethyl]phenol
SMILESCC(Nc1cccc2n[se]nc12)c1ccc(O)cc1
InChIInChI=1S/C14H13N3OSe/c1-9(10-5-7-11(18)8-6-10)15-12-3-2-4-13-14(12)17-19-16-13/h2-9,15,18H,1H3
InChIKeyJZSMBQVHCFKNTB-UHFFFAOYSA-N
MW318.24 g/mol
LogP2.57
Rot. Bonds3

About 4-[1-(2,1,3-benzoselenadiazol-4-ylamino)ethyl]phenol

4-[1-(2,1,3-benzoselenadiazol-4-ylamino)ethyl]phenol (PubChem CID 43715966) has the molecular formula C14H13N3OSe and a molecular weight of 318.24 g/mol. Its IUPAC name is 4-[1-(2,1,3-benzoselenadiazol-4-ylamino)ethyl]phenol.

Molecular Properties

Compound Name4-[1-(2,1,3-benzoselenadiazol-4-ylamino)ethyl]phenol
PubChem CID43715966
Molecular FormulaC14H13N3OSe
Molecular Weight318.24 g/mol
Exact Mass319.02
IUPAC Name4-[1-(2,1,3-benzoselenadiazol-4-ylamino)ethyl]phenol
SMILESCC(Nc1cccc2n[se]nc12)c1ccc(O)cc1
InChIInChI=1S/C14H13N3OSe/c1-9(10-5-7-11(18)8-6-10)15-12-3-2-4-13-14(12)17-19-16-13/h2-9,15,18H,1H3
InChIKeyJZSMBQVHCFKNTB-UHFFFAOYSA-N
XLogP2.57
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-ethoxyphenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine
CID 43715912
N-[1-(3-chlorophenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine
CID 43715919
N-[1-(2-methylphenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine
CID 43715970
N-(2-methyl-1-phenylpropyl)-2,1,3-benzoselenadiazol-4-amine
CID 43784901
N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2,1,3-benzoselenadiazol-4-amine
CID 43716043
N-(3-methyl-1-phenylbutyl)-2,1,3-benzoselenadiazol-4-amine
CID 43715911
N-[1-(2,4,6-trimethyl-3-pyridinyl)ethyl]-2,1,3-benzoselenadiazol-4-amine
CID 43784897
4-[1-(2-methylsulfanylanilino)ethyl]phenol
CID 43683440
N-[1-(3,4-dichlorophenyl)propyl]-2,1,3-benzoselenadiazol-4-amine
CID 43784851
N-(2,1,3-benzoselenadiazol-4-yl)-2-(methylamino)propanamide
CID 62637659
4-[1-[(2-chloro-3-pyridinyl)amino]ethyl]phenol
CID 43689985
N-(2-phenylpropyl)-2,1,3-benzoselenadiazol-4-amine
CID 43715826

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,1,3-benzoselenadiazol-4-ylamino)ethyl]phenol?
The IUPAC name of 4-[1-(2,1,3-benzoselenadiazol-4-ylamino)ethyl]phenol (CID 43715966) is 4-[1-(2,1,3-benzoselenadiazol-4-ylamino)ethyl]phenol.
What is the SMILES notation for 4-[1-(2,1,3-benzoselenadiazol-4-ylamino)ethyl]phenol?
The canonical SMILES for 4-[1-(2,1,3-benzoselenadiazol-4-ylamino)ethyl]phenol is CC(Nc1cccc2n[se]nc12)c1ccc(O)cc1.
What is the InChIKey of 4-[1-(2,1,3-benzoselenadiazol-4-ylamino)ethyl]phenol?
The InChIKey is JZSMBQVHCFKNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OSe/c1-9(10-5-7-11(18)8-6-10)15-12-3-2-4-13-14(12)17-19-16-13/h2-9,15,18H,1H3.
What are the key properties of 4-[1-(2,1,3-benzoselenadiazol-4-ylamino)ethyl]phenol?
4-[1-(2,1,3-benzoselenadiazol-4-ylamino)ethyl]phenol has a molecular weight of 318.24 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,1,3-benzoselenadiazol-4-ylamino)ethyl]phenol is sourced from PubChem (CID 43715966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).