N-(3-methyl-1-phenylbutyl)-2,1,3-benzoselenadiazol-4-amine

C17H19N3Se — CID 43715911

IUPACN-(3-methyl-1-phenylbutyl)-2,1,3-benzoselenadiazol-4-amine
SMILESCC(C)CC(Nc1cccc2n[se]nc12)c1ccccc1
InChIInChI=1S/C17H19N3Se/c1-12(2)11-16(13-7-4-3-5-8-13)18-14-9-6-10-15-17(14)20-21-19-15/h3-10,12,16,18H,11H2,1-2H3
InChIKeyQZXGDSQVTIHALW-UHFFFAOYSA-N
MW344.32 g/mol
LogP3.89
Rot. Bonds5

About N-(3-methyl-1-phenylbutyl)-2,1,3-benzoselenadiazol-4-amine

N-(3-methyl-1-phenylbutyl)-2,1,3-benzoselenadiazol-4-amine (PubChem CID 43715911) has the molecular formula C17H19N3Se and a molecular weight of 344.32 g/mol. Its IUPAC name is N-(3-methyl-1-phenylbutyl)-2,1,3-benzoselenadiazol-4-amine.

Molecular Properties

Compound NameN-(3-methyl-1-phenylbutyl)-2,1,3-benzoselenadiazol-4-amine
PubChem CID43715911
Molecular FormulaC17H19N3Se
Molecular Weight344.32 g/mol
Exact Mass345.07
IUPAC NameN-(3-methyl-1-phenylbutyl)-2,1,3-benzoselenadiazol-4-amine
SMILESCC(C)CC(Nc1cccc2n[se]nc12)c1ccccc1
InChIInChI=1S/C17H19N3Se/c1-12(2)11-16(13-7-4-3-5-8-13)18-14-9-6-10-15-17(14)20-21-19-15/h3-10,12,16,18H,11H2,1-2H3
InChIKeyQZXGDSQVTIHALW-UHFFFAOYSA-N
XLogP3.89
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methyl-1-phenylpropyl)-2,1,3-benzoselenadiazol-4-amine
CID 43784901
4-[1-(2,1,3-benzoselenadiazol-4-ylamino)propyl]phenol
CID 43715909
N-(2-phenylpropyl)-2,1,3-benzoselenadiazol-4-amine
CID 43715826
2-methyl-N-(3-methyl-1-phenylbutyl)aniline
CID 43108740
2-fluoro-N-(3-methyl-1-phenylbutyl)aniline
CID 43095350
N-(3-methyl-1-phenylbutyl)-2-propan-2-ylaniline
CID 43111805
N-[1-(3,4-dichlorophenyl)propyl]-2,1,3-benzoselenadiazol-4-amine
CID 43784851
N-[1-(4-ethoxyphenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine
CID 43715912
2-[(3-methyl-1-phenylbutyl)amino]benzoic acid
CID 43322105
N-(1-cyclopropylpropyl)-2,1,3-benzoselenadiazol-4-amine
CID 64919702
2-fluoro-6-[(3-methyl-1-phenylbutyl)amino]benzonitrile
CID 43399649
2,3,4-trifluoro-N-(3-methyl-1-phenylbutyl)aniline
CID 43105914

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1-phenylbutyl)-2,1,3-benzoselenadiazol-4-amine?
The IUPAC name of N-(3-methyl-1-phenylbutyl)-2,1,3-benzoselenadiazol-4-amine (CID 43715911) is N-(3-methyl-1-phenylbutyl)-2,1,3-benzoselenadiazol-4-amine.
What is the SMILES notation for N-(3-methyl-1-phenylbutyl)-2,1,3-benzoselenadiazol-4-amine?
The canonical SMILES for N-(3-methyl-1-phenylbutyl)-2,1,3-benzoselenadiazol-4-amine is CC(C)CC(Nc1cccc2n[se]nc12)c1ccccc1.
What is the InChIKey of N-(3-methyl-1-phenylbutyl)-2,1,3-benzoselenadiazol-4-amine?
The InChIKey is QZXGDSQVTIHALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3Se/c1-12(2)11-16(13-7-4-3-5-8-13)18-14-9-6-10-15-17(14)20-21-19-15/h3-10,12,16,18H,11H2,1-2H3.
What are the key properties of N-(3-methyl-1-phenylbutyl)-2,1,3-benzoselenadiazol-4-amine?
N-(3-methyl-1-phenylbutyl)-2,1,3-benzoselenadiazol-4-amine has a molecular weight of 344.32 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1-phenylbutyl)-2,1,3-benzoselenadiazol-4-amine is sourced from PubChem (CID 43715911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).