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

C15H15N3OSe — CID 43715909

IUPAC4-[1-(2,1,3-benzoselenadiazol-4-ylamino)propyl]phenol
SMILESCCC(Nc1cccc2n[se]nc12)c1ccc(O)cc1
InChIInChI=1S/C15H15N3OSe/c1-2-12(10-6-8-11(19)9-7-10)16-13-4-3-5-14-15(13)18-20-17-14/h3-9,12,16,19H,2H2,1H3
InChIKeyFIUFYZSTNREYEF-UHFFFAOYSA-N
MW332.27 g/mol
LogP2.96
Rot. Bonds4

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

4-[1-(2,1,3-benzoselenadiazol-4-ylamino)propyl]phenol (PubChem CID 43715909) has the molecular formula C15H15N3OSe and a molecular weight of 332.27 g/mol. Its IUPAC name is 4-[1-(2,1,3-benzoselenadiazol-4-ylamino)propyl]phenol.

Molecular Properties

Compound Name4-[1-(2,1,3-benzoselenadiazol-4-ylamino)propyl]phenol
PubChem CID43715909
Molecular FormulaC15H15N3OSe
Molecular Weight332.27 g/mol
Exact Mass333.04
IUPAC Name4-[1-(2,1,3-benzoselenadiazol-4-ylamino)propyl]phenol
SMILESCCC(Nc1cccc2n[se]nc12)c1ccc(O)cc1
InChIInChI=1S/C15H15N3OSe/c1-2-12(10-6-8-11(19)9-7-10)16-13-4-3-5-14-15(13)18-20-17-14/h3-9,12,16,19H,2H2,1H3
InChIKeyFIUFYZSTNREYEF-UHFFFAOYSA-N
XLogP2.96
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 52.96
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-(3,4-dichlorophenyl)propyl]-2,1,3-benzoselenadiazol-4-amine
CID 43784851
4-[1-(2,1,3-benzoselenadiazol-4-ylamino)ethyl]phenol
CID 43715966
N-(3-methyl-1-phenylbutyl)-2,1,3-benzoselenadiazol-4-amine
CID 43715911
4-[1-(quinolin-5-ylamino)propyl]phenol
CID 43192379
N-[1-(4-ethoxyphenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine
CID 43715912
N-(2-methyl-1-phenylpropyl)-2,1,3-benzoselenadiazol-4-amine
CID 43784901
N-(2,1,3-benzoselenadiazol-4-yl)-3-(ethylamino)butanamide
CID 62839530
N-[1-(2-methylphenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine
CID 43715970
4-(1-phenylpropylamino)phenol
CID 43742837
N-prop-2-ynyl-2,1,3-benzoselenadiazol-4-amine
CID 63951477
N-[1-(4-methylphenyl)propyl]quinolin-5-amine
CID 43100216
N-(2,1,3-benzoselenadiazol-4-yl)-2-(methylamino)propanamide
CID 62637659

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,1,3-benzoselenadiazol-4-ylamino)propyl]phenol?
The IUPAC name of 4-[1-(2,1,3-benzoselenadiazol-4-ylamino)propyl]phenol (CID 43715909) is 4-[1-(2,1,3-benzoselenadiazol-4-ylamino)propyl]phenol.
What is the SMILES notation for 4-[1-(2,1,3-benzoselenadiazol-4-ylamino)propyl]phenol?
The canonical SMILES for 4-[1-(2,1,3-benzoselenadiazol-4-ylamino)propyl]phenol is CCC(Nc1cccc2n[se]nc12)c1ccc(O)cc1.
What is the InChIKey of 4-[1-(2,1,3-benzoselenadiazol-4-ylamino)propyl]phenol?
The InChIKey is FIUFYZSTNREYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OSe/c1-2-12(10-6-8-11(19)9-7-10)16-13-4-3-5-14-15(13)18-20-17-14/h3-9,12,16,19H,2H2,1H3.
What are the key properties of 4-[1-(2,1,3-benzoselenadiazol-4-ylamino)propyl]phenol?
4-[1-(2,1,3-benzoselenadiazol-4-ylamino)propyl]phenol has a molecular weight of 332.27 g/mol, XLogP of 2.96, 4 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)propyl]phenol is sourced from PubChem (CID 43715909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).