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

C14H18N4O — CID 43589270

IUPAC3-[2-(aminomethyl)cyclohexyl]-1,2,3-benzotriazin-4-one
SMILESNCC1CCCCC1n1nnc2ccccc2c1=O
InChIInChI=1S/C14H18N4O/c15-9-10-5-1-4-8-13(10)18-14(19)11-6-2-3-7-12(11)16-17-18/h2-3,6-7,10,13H,1,4-5,8-9,15H2
InChIKeyBTAQCNHQVIQOKO-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.48
Rot. Bonds2

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

3-[2-(aminomethyl)cyclohexyl]-1,2,3-benzotriazin-4-one (PubChem CID 43589270) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-[2-(aminomethyl)cyclohexyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[2-(aminomethyl)cyclohexyl]-1,2,3-benzotriazin-4-one
PubChem CID43589270
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name3-[2-(aminomethyl)cyclohexyl]-1,2,3-benzotriazin-4-one
SMILESNCC1CCCCC1n1nnc2ccccc2c1=O
InChIInChI=1S/C14H18N4O/c15-9-10-5-1-4-8-13(10)18-14(19)11-6-2-3-7-12(11)16-17-18/h2-3,6-7,10,13H,1,4-5,8-9,15H2
InChIKeyBTAQCNHQVIQOKO-UHFFFAOYSA-N
XLogP1.48
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(aminomethyl)-5-methylcyclohexyl]-1,2,3-benzotriazin-4-one
CID 43589272
3-[2-(aminomethyl)cyclohexyl]quinazolin-4-one
CID 43428646
3-[2-(aminomethyl)cyclopentyl]quinazolin-4-one
CID 43329401
1-[2-(aminomethyl)cyclopentyl]cinnolin-4-one
CID 43646468
3-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 9489671
3-(1-amino-2-methylpropan-2-yl)-1,2,3-benzotriazin-4-one
CID 104523257
3-(piperidin-2-ylmethyl)-1,2,3-benzotriazin-4-one;hydrochloride
CID 78053632
3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 7479942
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
1-[2-(aminomethyl)cyclohexyl]pyridin-2-one
CID 43428508
3-(4-amino-3,3-dimethylbutyl)-1,2,3-benzotriazin-4-one
CID 65247442
3-(9H-fluoren-9-ylmethyl)-1,2,3-benzotriazin-4-one
CID 11723833

Frequently Asked Questions

What is the IUPAC name of 3-[2-(aminomethyl)cyclohexyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[2-(aminomethyl)cyclohexyl]-1,2,3-benzotriazin-4-one (CID 43589270) is 3-[2-(aminomethyl)cyclohexyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[2-(aminomethyl)cyclohexyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[2-(aminomethyl)cyclohexyl]-1,2,3-benzotriazin-4-one is NCC1CCCCC1n1nnc2ccccc2c1=O.
What is the InChIKey of 3-[2-(aminomethyl)cyclohexyl]-1,2,3-benzotriazin-4-one?
The InChIKey is BTAQCNHQVIQOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c15-9-10-5-1-4-8-13(10)18-14(19)11-6-2-3-7-12(11)16-17-18/h2-3,6-7,10,13H,1,4-5,8-9,15H2.
What are the key properties of 3-[2-(aminomethyl)cyclohexyl]-1,2,3-benzotriazin-4-one?
3-[2-(aminomethyl)cyclohexyl]-1,2,3-benzotriazin-4-one has a molecular weight of 258.32 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(aminomethyl)cyclohexyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 43589270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).