4,6-bis(methylaminomethyl)-1,4-benzoxazin-3-one

C12H17N3O2 — CID 115227034

IUPAC4,6-bis(methylaminomethyl)-1,4-benzoxazin-3-one
SMILESCNCc1ccc2c(c1)N(CNC)C(=O)CO2
InChIInChI=1S/C12H17N3O2/c1-13-6-9-3-4-11-10(5-9)15(8-14-2)12(16)7-17-11/h3-5,13-14H,6-8H2,1-2H3
InChIKeyPLNAYNOEHYANKP-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.31
Rot. Bonds4

About 4,6-bis(methylaminomethyl)-1,4-benzoxazin-3-one

4,6-bis(methylaminomethyl)-1,4-benzoxazin-3-one (PubChem CID 115227034) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 4,6-bis(methylaminomethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4,6-bis(methylaminomethyl)-1,4-benzoxazin-3-one
PubChem CID115227034
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name4,6-bis(methylaminomethyl)-1,4-benzoxazin-3-one
SMILESCNCc1ccc2c(c1)N(CNC)C(=O)CO2
InChIInChI=1S/C12H17N3O2/c1-13-6-9-3-4-11-10(5-9)15(8-14-2)12(16)7-17-11/h3-5,13-14H,6-8H2,1-2H3
InChIKeyPLNAYNOEHYANKP-UHFFFAOYSA-N
XLogP0.31
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(methylaminomethyl)-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one
CID 115197922
4-(3-hydroxypropyl)-6-(methylaminomethyl)-1,4-benzoxazin-3-one
CID 115216942
4-(2-aminoethyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 115195526
1,5-bis(methylaminomethyl)-3H-indol-2-one
CID 115226998
6-amino-4-(hydrazinylmethyl)-1,4-benzoxazin-3-one
CID 115260484
6-chloro-4-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 61388107
6-(2-bromopropyl)-4-ethyl-1,4-benzoxazin-3-one
CID 82254891
4,6-bis(2-aminoethyl)-1,4-benzoxazin-3-one
CID 115195443
6-(aminomethyl)-4-[2-(ethylamino)ethyl]-1,4-benzoxazin-3-one
CID 115205853
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 8533458
3-[6-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-2,2-dimethylpropanenitrile
CID 115234043
4-(3-amino-2,2-dimethylpropyl)-6-(aminomethyl)-1,4-benzoxazin-3-one
CID 115200043

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(methylaminomethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 4,6-bis(methylaminomethyl)-1,4-benzoxazin-3-one (CID 115227034) is 4,6-bis(methylaminomethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4,6-bis(methylaminomethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4,6-bis(methylaminomethyl)-1,4-benzoxazin-3-one is CNCc1ccc2c(c1)N(CNC)C(=O)CO2.
What is the InChIKey of 4,6-bis(methylaminomethyl)-1,4-benzoxazin-3-one?
The InChIKey is PLNAYNOEHYANKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-13-6-9-3-4-11-10(5-9)15(8-14-2)12(16)7-17-11/h3-5,13-14H,6-8H2,1-2H3.
What are the key properties of 4,6-bis(methylaminomethyl)-1,4-benzoxazin-3-one?
4,6-bis(methylaminomethyl)-1,4-benzoxazin-3-one has a molecular weight of 235.29 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(methylaminomethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 115227034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).