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

C13H18N4O — CID 65247442

IUPAC3-(4-amino-3,3-dimethylbutyl)-1,2,3-benzotriazin-4-one
SMILESCC(C)(CN)CCn1nnc2ccccc2c1=O
InChIInChI=1S/C13H18N4O/c1-13(2,9-14)7-8-17-12(18)10-5-3-4-6-11(10)15-16-17/h3-6H,7-9,14H2,1-2H3
InChIKeyDXNVGIWPRRESCT-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.17
Rot. Bonds4

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

3-(4-amino-3,3-dimethylbutyl)-1,2,3-benzotriazin-4-one (PubChem CID 65247442) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-(4-amino-3,3-dimethylbutyl)-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-(4-amino-3,3-dimethylbutyl)-1,2,3-benzotriazin-4-one
PubChem CID65247442
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name3-(4-amino-3,3-dimethylbutyl)-1,2,3-benzotriazin-4-one
SMILESCC(C)(CN)CCn1nnc2ccccc2c1=O
InChIInChI=1S/C13H18N4O/c1-13(2,9-14)7-8-17-12(18)10-5-3-4-6-11(10)15-16-17/h3-6H,7-9,14H2,1-2H3
InChIKeyDXNVGIWPRRESCT-UHFFFAOYSA-N
XLogP1.17
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-dimethyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 65247808
3-(1-amino-2-methylpropan-2-yl)-1,2,3-benzotriazin-4-one
CID 104523257
3-(3-bromo-2,2-dimethylpropyl)-1,2,3-benzotriazin-4-one
CID 64995063
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
3-(2-amino-3,3-dimethylbutyl)-1,2,3-benzotriazin-4-one
CID 43589290
3-[2-(2-chloroethoxy)ethyl]-1,2,3-benzotriazin-4-one
CID 63664191
3-(methylsulfinylmethyl)-1,2,3-benzotriazin-4-one
CID 71412255
4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate
CID 7061910
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
3-[2-(4-methoxyphenoxy)ethyl]-1,2,3-benzotriazin-4-one
CID 2714405
3-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,2,3-benzotriazin-4-one
CID 63889226
3-(2,2-dimethoxyethyl)-1,2,3-benzotriazin-4-one
CID 66223426

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3,3-dimethylbutyl)-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-(4-amino-3,3-dimethylbutyl)-1,2,3-benzotriazin-4-one (CID 65247442) is 3-(4-amino-3,3-dimethylbutyl)-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-(4-amino-3,3-dimethylbutyl)-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-(4-amino-3,3-dimethylbutyl)-1,2,3-benzotriazin-4-one is CC(C)(CN)CCn1nnc2ccccc2c1=O.
What is the InChIKey of 3-(4-amino-3,3-dimethylbutyl)-1,2,3-benzotriazin-4-one?
The InChIKey is DXNVGIWPRRESCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-13(2,9-14)7-8-17-12(18)10-5-3-4-6-11(10)15-16-17/h3-6H,7-9,14H2,1-2H3.
What are the key properties of 3-(4-amino-3,3-dimethylbutyl)-1,2,3-benzotriazin-4-one?
3-(4-amino-3,3-dimethylbutyl)-1,2,3-benzotriazin-4-one has a molecular weight of 246.31 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3,3-dimethylbutyl)-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 65247442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).