N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-2,1,3-benzoselenadiazol-4-amine

C16H23N3OSe — CID 64850981

IUPACN-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-2,1,3-benzoselenadiazol-4-amine
SMILESCC(C)COC1CC(Nc2cccc3n[se]nc23)C1(C)C
InChIInChI=1S/C16H23N3OSe/c1-10(2)9-20-14-8-13(16(14,3)4)17-11-6-5-7-12-15(11)19-21-18-12/h5-7,10,13-14,17H,8-9H2,1-4H3
InChIKeyIUMPTLOSKNQVTF-UHFFFAOYSA-N
MW352.34 g/mol
LogP2.94
Rot. Bonds5

About N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-2,1,3-benzoselenadiazol-4-amine

N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-2,1,3-benzoselenadiazol-4-amine (PubChem CID 64850981) has the molecular formula C16H23N3OSe and a molecular weight of 352.34 g/mol. Its IUPAC name is N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-2,1,3-benzoselenadiazol-4-amine.

Molecular Properties

Compound NameN-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-2,1,3-benzoselenadiazol-4-amine
PubChem CID64850981
Molecular FormulaC16H23N3OSe
Molecular Weight352.34 g/mol
Exact Mass353.10
IUPAC NameN-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-2,1,3-benzoselenadiazol-4-amine
SMILESCC(C)COC1CC(Nc2cccc3n[se]nc23)C1(C)C
InChIInChI=1S/C16H23N3OSe/c1-10(2)9-20-14-8-13(16(14,3)4)17-11-6-5-7-12-15(11)19-21-18-12/h5-7,10,13-14,17H,8-9H2,1-4H3
InChIKeyIUMPTLOSKNQVTF-UHFFFAOYSA-N
XLogP2.94
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 52.94
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

N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-2-ethylaniline
CID 64852334
N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-2-fluoroaniline
CID 64851558
2,6-dichloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]aniline
CID 65469345
N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-2,5-difluoroaniline
CID 64852729
2-chloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-4-methylaniline
CID 64851175
4-bromo-2,3-dichloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]aniline
CID 107787809
[3-[[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]amino]phenyl]methanol
CID 64850786
N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-4-methoxyaniline
CID 64853119
4-bromo-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-2,5-difluoroaniline
CID 107609719
2-[[[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]amino]methyl]phenol
CID 115642851
2,4,6-tribromo-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]aniline
CID 64851754
N-(3-methylcyclopentyl)-2,1,3-benzoselenadiazol-4-amine
CID 64502520

Frequently Asked Questions

What is the IUPAC name of N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-2,1,3-benzoselenadiazol-4-amine?
The IUPAC name of N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-2,1,3-benzoselenadiazol-4-amine (CID 64850981) is N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-2,1,3-benzoselenadiazol-4-amine.
What is the SMILES notation for N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-2,1,3-benzoselenadiazol-4-amine?
The canonical SMILES for N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-2,1,3-benzoselenadiazol-4-amine is CC(C)COC1CC(Nc2cccc3n[se]nc23)C1(C)C.
What is the InChIKey of N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-2,1,3-benzoselenadiazol-4-amine?
The InChIKey is IUMPTLOSKNQVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OSe/c1-10(2)9-20-14-8-13(16(14,3)4)17-11-6-5-7-12-15(11)19-21-18-12/h5-7,10,13-14,17H,8-9H2,1-4H3.
What are the key properties of N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-2,1,3-benzoselenadiazol-4-amine?
N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-2,1,3-benzoselenadiazol-4-amine has a molecular weight of 352.34 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-2,1,3-benzoselenadiazol-4-amine is sourced from PubChem (CID 64850981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).