6-[(1-aminocyclopropyl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one

C13H17N3O2 — CID 116961235

IUPAC6-[(1-aminocyclopropyl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one
SMILESCNC(c1ccc2c(c1)NC(=O)CO2)C1(N)CC1
InChIInChI=1S/C13H17N3O2/c1-15-12(13(14)4-5-13)8-2-3-10-9(6-8)16-11(17)7-18-10/h2-3,6,12,15H,4-5,7,14H2,1H3,(H,16,17)
InChIKeyNZDPILJRLVKAPN-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.77
Rot. Bonds3

About 6-[(1-aminocyclopropyl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one

6-[(1-aminocyclopropyl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 116961235) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 6-[(1-aminocyclopropyl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(1-aminocyclopropyl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID116961235
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name6-[(1-aminocyclopropyl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one
SMILESCNC(c1ccc2c(c1)NC(=O)CO2)C1(N)CC1
InChIInChI=1S/C13H17N3O2/c1-15-12(13(14)4-5-13)8-2-3-10-9(6-8)16-11(17)7-18-10/h2-3,6,12,15H,4-5,7,14H2,1H3,(H,16,17)
InChIKeyNZDPILJRLVKAPN-UHFFFAOYSA-N
XLogP0.77
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(methylamino)-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde
CID 116954205
6-[dimethylamino(hydroxy)methyl]-4H-1,4-benzoxazin-3-one
CID 116909589
6-[amino(bromo)methyl]-4H-1,4-benzoxazin-3-one
CID 116947633
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
6-[2,2,3,3,3-pentafluoro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 43486562
6-[3-chloro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 116952795
6-[1-hydroxy-3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 82496759
6-[(3-fluorophenyl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 43486591
6-[chloro(dimethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 116915239
6-(1-bromo-2-methylpropyl)-4H-1,4-benzoxazin-3-one
CID 61097770
6-[1-(dimethylamino)-2-sulfanylethyl]-4H-1,4-benzoxazin-3-one
CID 116908828
6-[1-(methylamino)heptyl]-4H-1,4-benzoxazin-3-one
CID 114752368

Frequently Asked Questions

What is the IUPAC name of 6-[(1-aminocyclopropyl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(1-aminocyclopropyl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one (CID 116961235) is 6-[(1-aminocyclopropyl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(1-aminocyclopropyl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(1-aminocyclopropyl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one is CNC(c1ccc2c(c1)NC(=O)CO2)C1(N)CC1.
What is the InChIKey of 6-[(1-aminocyclopropyl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is NZDPILJRLVKAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-15-12(13(14)4-5-13)8-2-3-10-9(6-8)16-11(17)7-18-10/h2-3,6,12,15H,4-5,7,14H2,1H3,(H,16,17).
What are the key properties of 6-[(1-aminocyclopropyl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one?
6-[(1-aminocyclopropyl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 247.30 g/mol, XLogP of 0.77, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-aminocyclopropyl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 116961235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).