4-N-benzyl-2,1,3-benzoselenadiazole-4,5-diamine

C13H12N4Se — CID 139215941

IUPAC4-N-benzyl-2,1,3-benzoselenadiazole-4,5-diamine
SMILESNc1ccc2n[se]nc2c1NCc1ccccc1
InChIInChI=1S/C13H12N4Se/c14-10-6-7-11-13(17-18-16-11)12(10)15-8-9-4-2-1-3-5-9/h1-7,15H,8,14H2
InChIKeyOCNFLWKHWOFPBJ-UHFFFAOYSA-N
MW303.23 g/mol
LogP1.88
Rot. Bonds3

About 4-N-benzyl-2,1,3-benzoselenadiazole-4,5-diamine

4-N-benzyl-2,1,3-benzoselenadiazole-4,5-diamine (PubChem CID 139215941) has the molecular formula C13H12N4Se and a molecular weight of 303.23 g/mol. Its IUPAC name is 4-N-benzyl-2,1,3-benzoselenadiazole-4,5-diamine.

Molecular Properties

Compound Name4-N-benzyl-2,1,3-benzoselenadiazole-4,5-diamine
PubChem CID139215941
Molecular FormulaC13H12N4Se
Molecular Weight303.23 g/mol
Exact Mass304.02
IUPAC Name4-N-benzyl-2,1,3-benzoselenadiazole-4,5-diamine
SMILESNc1ccc2n[se]nc2c1NCc1ccccc1
InChIInChI=1S/C13H12N4Se/c14-10-6-7-11-13(17-18-16-11)12(10)15-8-9-4-2-1-3-5-9/h1-7,15H,8,14H2
InChIKeyOCNFLWKHWOFPBJ-UHFFFAOYSA-N
XLogP1.88
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-N-benzyl-1,5-naphthyridine-3,4-diamine
CID 91584152
3-amino-2-(benzylamino)phenol
CID 162373513
2-N,4-N,6-N-tribenzyl-1,3,5-triazine-2,4,6-triamine
CID 11372871
methyl 3-amino-2-(benzylamino)benzoate
CID 112577696
2-N-benzyl-6-methoxypyridine-2,5-diamine
CID 43261004
2-N-benzyl-6-(trifluoromethyl)pyridine-2,3-diamine
CID 90937044
N-benzyl-5-bromoquinoxalin-6-amine
CID 130538129
bis[4-(benzylamino)quinolin-3-yl]methanone
CID 154508571
2-N-benzyl-4,5-difluorobenzene-1,2-diamine
CID 130536602
CID 163931246
CID 163931246
5-chloro-N-(pyridin-3-ylmethyl)-2,1,3-benzothiadiazol-4-amine
CID 65475995
N-benzyl-4-nitro-2,1,3-benzothiadiazol-5-amine
CID 15574322

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-2,1,3-benzoselenadiazole-4,5-diamine?
The IUPAC name of 4-N-benzyl-2,1,3-benzoselenadiazole-4,5-diamine (CID 139215941) is 4-N-benzyl-2,1,3-benzoselenadiazole-4,5-diamine.
What is the SMILES notation for 4-N-benzyl-2,1,3-benzoselenadiazole-4,5-diamine?
The canonical SMILES for 4-N-benzyl-2,1,3-benzoselenadiazole-4,5-diamine is Nc1ccc2n[se]nc2c1NCc1ccccc1.
What is the InChIKey of 4-N-benzyl-2,1,3-benzoselenadiazole-4,5-diamine?
The InChIKey is OCNFLWKHWOFPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4Se/c14-10-6-7-11-13(17-18-16-11)12(10)15-8-9-4-2-1-3-5-9/h1-7,15H,8,14H2.
What are the key properties of 4-N-benzyl-2,1,3-benzoselenadiazole-4,5-diamine?
4-N-benzyl-2,1,3-benzoselenadiazole-4,5-diamine has a molecular weight of 303.23 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-2,1,3-benzoselenadiazole-4,5-diamine is sourced from PubChem (CID 139215941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).