3-[2-(aminomethyl)-5-methylcyclohexyl]-1,2,3-benzotriazin-4-one

C15H20N4O — CID 43589272

IUPAC3-[2-(aminomethyl)-5-methylcyclohexyl]-1,2,3-benzotriazin-4-one
SMILESCC1CCC(CN)C(n2nnc3ccccc3c2=O)C1
InChIInChI=1S/C15H20N4O/c1-10-6-7-11(9-16)14(8-10)19-15(20)12-4-2-3-5-13(12)17-18-19/h2-5,10-11,14H,6-9,16H2,1H3
InChIKeyCXAGUVGDNTZMQN-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.73
Rot. Bonds2

About 3-[2-(aminomethyl)-5-methylcyclohexyl]-1,2,3-benzotriazin-4-one

3-[2-(aminomethyl)-5-methylcyclohexyl]-1,2,3-benzotriazin-4-one (PubChem CID 43589272) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-[2-(aminomethyl)-5-methylcyclohexyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[2-(aminomethyl)-5-methylcyclohexyl]-1,2,3-benzotriazin-4-one
PubChem CID43589272
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC Name3-[2-(aminomethyl)-5-methylcyclohexyl]-1,2,3-benzotriazin-4-one
SMILESCC1CCC(CN)C(n2nnc3ccccc3c2=O)C1
InChIInChI=1S/C15H20N4O/c1-10-6-7-11(9-16)14(8-10)19-15(20)12-4-2-3-5-13(12)17-18-19/h2-5,10-11,14H,6-9,16H2,1H3
InChIKeyCXAGUVGDNTZMQN-UHFFFAOYSA-N
XLogP1.73
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(aminomethyl)-5-methylcyclohexyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[2-(aminomethyl)-5-methylcyclohexyl]-1,2,3-benzotriazin-4-one (CID 43589272) is 3-[2-(aminomethyl)-5-methylcyclohexyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[2-(aminomethyl)-5-methylcyclohexyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[2-(aminomethyl)-5-methylcyclohexyl]-1,2,3-benzotriazin-4-one is CC1CCC(CN)C(n2nnc3ccccc3c2=O)C1.
What is the InChIKey of 3-[2-(aminomethyl)-5-methylcyclohexyl]-1,2,3-benzotriazin-4-one?
The InChIKey is CXAGUVGDNTZMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O/c1-10-6-7-11(9-16)14(8-10)19-15(20)12-4-2-3-5-13(12)17-18-19/h2-5,10-11,14H,6-9,16H2,1H3.
What are the key properties of 3-[2-(aminomethyl)-5-methylcyclohexyl]-1,2,3-benzotriazin-4-one?
3-[2-(aminomethyl)-5-methylcyclohexyl]-1,2,3-benzotriazin-4-one has a molecular weight of 272.35 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(aminomethyl)-5-methylcyclohexyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 43589272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).