3-(2-amino-3,3-dimethylbutyl)-1,2,3-benzotriazin-4-one

C13H18N4O — CID 43589290

IUPAC3-(2-amino-3,3-dimethylbutyl)-1,2,3-benzotriazin-4-one
SMILESCC(C)(C)C(N)Cn1nnc2ccccc2c1=O
InChIInChI=1S/C13H18N4O/c1-13(2,3)11(14)8-17-12(18)9-6-4-5-7-10(9)15-16-17/h4-7,11H,8,14H2,1-3H3
InChIKeyXRVHVDBDUWPPKC-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.16
Rot. Bonds2

About 3-(2-amino-3,3-dimethylbutyl)-1,2,3-benzotriazin-4-one

3-(2-amino-3,3-dimethylbutyl)-1,2,3-benzotriazin-4-one (PubChem CID 43589290) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-(2-amino-3,3-dimethylbutyl)-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-(2-amino-3,3-dimethylbutyl)-1,2,3-benzotriazin-4-one
PubChem CID43589290
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name3-(2-amino-3,3-dimethylbutyl)-1,2,3-benzotriazin-4-one
SMILESCC(C)(C)C(N)Cn1nnc2ccccc2c1=O
InChIInChI=1S/C13H18N4O/c1-13(2,3)11(14)8-17-12(18)9-6-4-5-7-10(9)15-16-17/h4-7,11H,8,14H2,1-3H3
InChIKeyXRVHVDBDUWPPKC-UHFFFAOYSA-N
XLogP1.16
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,2-dimethoxyethyl)-1,2,3-benzotriazin-4-one
CID 66223426
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
3-(4-amino-3,3-dimethylbutyl)-1,2,3-benzotriazin-4-one
CID 65247442
3-(3-bromo-2,2-dimethylpropyl)-1,2,3-benzotriazin-4-one
CID 64995063
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
3-(methylsulfinylmethyl)-1,2,3-benzotriazin-4-one
CID 71412255
N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]propanamide
CID 92587836
3-(1-amino-2-methylpropan-2-yl)-1,2,3-benzotriazin-4-one
CID 104523257
2,2-dimethyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 65247808
2-ethoxy-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid
CID 63074080
3-(piperidin-1-ylmethyl)-1,2,3-benzotriazin-4-one
CID 694457
3-[2-[4-(4-methylpentanoyl)piperazin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 55921868

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-3,3-dimethylbutyl)-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-(2-amino-3,3-dimethylbutyl)-1,2,3-benzotriazin-4-one (CID 43589290) is 3-(2-amino-3,3-dimethylbutyl)-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-(2-amino-3,3-dimethylbutyl)-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-(2-amino-3,3-dimethylbutyl)-1,2,3-benzotriazin-4-one is CC(C)(C)C(N)Cn1nnc2ccccc2c1=O.
What is the InChIKey of 3-(2-amino-3,3-dimethylbutyl)-1,2,3-benzotriazin-4-one?
The InChIKey is XRVHVDBDUWPPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-13(2,3)11(14)8-17-12(18)9-6-4-5-7-10(9)15-16-17/h4-7,11H,8,14H2,1-3H3.
What are the key properties of 3-(2-amino-3,3-dimethylbutyl)-1,2,3-benzotriazin-4-one?
3-(2-amino-3,3-dimethylbutyl)-1,2,3-benzotriazin-4-one has a molecular weight of 246.31 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-3,3-dimethylbutyl)-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 43589290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).