5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C20H30BN5O2 — CID 169373762

IUPAC5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCC1(C)OB(c2ccc(N3C(N)=NC(N)=NC34CCCCC4)cc2)OC1(C)C
InChIInChI=1S/C20H30BN5O2/c1-18(2)19(3,4)28-21(27-18)14-8-10-15(11-9-14)26-17(23)24-16(22)25-20(26)12-6-5-7-13-20/h8-11H,5-7,12-13H2,1-4H3,(H4,22,23,24,25)
InChIKeyTVRDTXWTIYFQAV-UHFFFAOYSA-N
MW383.31 g/mol
LogP2.10
Rot. Bonds2

About 5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169373762) has the molecular formula C20H30BN5O2 and a molecular weight of 383.31 g/mol. Its IUPAC name is 5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169373762
Molecular FormulaC20H30BN5O2
Molecular Weight383.31 g/mol
Exact Mass383.25
IUPAC Name5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCC1(C)OB(c2ccc(N3C(N)=NC(N)=NC34CCCCC4)cc2)OC1(C)C
InChIInChI=1S/C20H30BN5O2/c1-18(2)19(3,4)28-21(27-18)14-8-10-15(11-9-14)26-17(23)24-16(22)25-20(26)12-6-5-7-13-20/h8-11H,5-7,12-13H2,1-4H3,(H4,22,23,24,25)
InChIKeyTVRDTXWTIYFQAV-UHFFFAOYSA-N
XLogP2.10
TPSA98.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.31
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine with MolForge

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Related Compounds

3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 169375768
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzonitrile
CID 169373552
5-(4-propan-2-ylsulfonylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375908
5-(4-pentan-3-ylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169376034
5-(2,3-dihydro-1H-inden-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373872
[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-(2,2,6,6-tetramethylpiperidin-1-yl)methanone
CID 169377406
10-(4-ethoxyphenyl)-6,8,10-triazaspiro[4.5]deca-6,8-diene-7,9-diamine;hydrochloride
CID 126460073
5-(4-chloro-3-methoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373756
[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]urea
CID 169375975
5-[4-(2-propan-2-ylimidazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375513
5-(2-propan-2-yl-1,3-benzothiazol-6-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169376979
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 4961250

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169373762) is 5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is CC1(C)OB(c2ccc(N3C(N)=NC(N)=NC34CCCCC4)cc2)OC1(C)C.
What is the InChIKey of 5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is TVRDTXWTIYFQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BN5O2/c1-18(2)19(3,4)28-21(27-18)14-8-10-15(11-9-14)26-17(23)24-16(22)25-20(26)12-6-5-7-13-20/h8-11H,5-7,12-13H2,1-4H3,(H4,22,23,24,25).
What are the key properties of 5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 383.31 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169373762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).