N-(oxan-3-ylmethyl)-1,2,4-benzotriazin-3-amine

C13H16N4O — CID 103204139

IUPACN-(oxan-3-ylmethyl)-1,2,4-benzotriazin-3-amine
SMILESc1ccc2nc(NCC3CCCOC3)nnc2c1
InChIInChI=1S/C13H16N4O/c1-2-6-12-11(5-1)15-13(17-16-12)14-8-10-4-3-7-18-9-10/h1-2,5-6,10H,3-4,7-9H2,(H,14,15,17)
InChIKeyOHFPOJRJSNOVOF-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.86
Rot. Bonds3

About N-(oxan-3-ylmethyl)-1,2,4-benzotriazin-3-amine

N-(oxan-3-ylmethyl)-1,2,4-benzotriazin-3-amine (PubChem CID 103204139) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is N-(oxan-3-ylmethyl)-1,2,4-benzotriazin-3-amine.

Molecular Properties

Compound NameN-(oxan-3-ylmethyl)-1,2,4-benzotriazin-3-amine
PubChem CID103204139
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC NameN-(oxan-3-ylmethyl)-1,2,4-benzotriazin-3-amine
SMILESc1ccc2nc(NCC3CCCOC3)nnc2c1
InChIInChI=1S/C13H16N4O/c1-2-6-12-11(5-1)15-13(17-16-12)14-8-10-4-3-7-18-9-10/h1-2,5-6,10H,3-4,7-9H2,(H,14,15,17)
InChIKeyOHFPOJRJSNOVOF-UHFFFAOYSA-N
XLogP1.86
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(oxan-3-ylmethyl)quinazolin-2-amine
CID 114788931
3-N-(oxan-3-ylmethyl)quinoxaline-2,3-diamine
CID 102983881
3-[(1,2,4-benzotriazin-3-ylamino)methyl]cyclohexan-1-ol
CID 106129278
N-(oxan-3-ylmethyl)-1,3-benzothiazol-2-amine
CID 47292416
N-[(3-chlorocyclopentyl)methyl]-1,2,4-benzotriazin-3-amine
CID 114146607
4-(oxan-3-ylmethylamino)cinnoline-3-carbonitrile
CID 64898322
6-bromo-N-(oxan-3-ylmethyl)pyridin-2-amine
CID 63960908
4-N-(oxan-3-ylmethyl)quinoline-3,4-diamine
CID 103963155
N-[(4-methylmorpholin-2-yl)methyl]-1,2,4-benzotriazin-3-amine
CID 103204381
5-[(1,2,4-benzotriazin-3-ylamino)methyl]oxolane-2-carboxylic acid
CID 103203816
2,6-dichloro-N-(oxan-3-ylmethyl)aniline
CID 65469527
N-(3-methyloxan-4-yl)-1,2,4-benzotriazin-3-amine
CID 114241071

Frequently Asked Questions

What is the IUPAC name of N-(oxan-3-ylmethyl)-1,2,4-benzotriazin-3-amine?
The IUPAC name of N-(oxan-3-ylmethyl)-1,2,4-benzotriazin-3-amine (CID 103204139) is N-(oxan-3-ylmethyl)-1,2,4-benzotriazin-3-amine.
What is the SMILES notation for N-(oxan-3-ylmethyl)-1,2,4-benzotriazin-3-amine?
The canonical SMILES for N-(oxan-3-ylmethyl)-1,2,4-benzotriazin-3-amine is c1ccc2nc(NCC3CCCOC3)nnc2c1.
What is the InChIKey of N-(oxan-3-ylmethyl)-1,2,4-benzotriazin-3-amine?
The InChIKey is OHFPOJRJSNOVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-2-6-12-11(5-1)15-13(17-16-12)14-8-10-4-3-7-18-9-10/h1-2,5-6,10H,3-4,7-9H2,(H,14,15,17).
What are the key properties of N-(oxan-3-ylmethyl)-1,2,4-benzotriazin-3-amine?
N-(oxan-3-ylmethyl)-1,2,4-benzotriazin-3-amine has a molecular weight of 244.30 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-3-ylmethyl)-1,2,4-benzotriazin-3-amine is sourced from PubChem (CID 103204139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).