6-[[aminomethyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one

C11H15N3O2 — CID 115225940

IUPAC6-[[aminomethyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCN(CN)Cc1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C11H15N3O2/c1-13(7-12)6-8-3-4-9-10(5-8)16-11(15)14(9)2/h3-5H,6-7,12H2,1-2H3
InChIKeyMFLACTKSCCJRSA-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.48
Rot. Bonds3

About 6-[[aminomethyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one

6-[[aminomethyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 115225940) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 6-[[aminomethyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[[aminomethyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID115225940
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name6-[[aminomethyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCN(CN)Cc1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C11H15N3O2/c1-13(7-12)6-8-3-4-9-10(5-8)16-11(15)14(9)2/h3-5H,6-7,12H2,1-2H3
InChIKeyMFLACTKSCCJRSA-UHFFFAOYSA-N
XLogP0.48
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-methyl-6-[[methyl(2-sulfanylethyl)amino]methyl]-1,3-benzoxazol-2-one
CID 115224142
N-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]carbamoyl bromide
CID 115193810
5-[[bromomethyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one
CID 115262110
6-(2-amino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 82494051
6-(methoxymethyl)-3-methyl-1,3-benzoxazol-2-one
CID 116932265
6-[2-(aminomethyl)-3-methylbutyl]-3-methyl-1,3-benzoxazol-2-one
CID 116931129
3-methyl-5-[[methyl(methylaminomethyl)amino]methyl]-1,3-benzoxazol-2-one
CID 115227065
2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)acetohydrazide
CID 116843407
3-methyl-6-[3-(4-methylpiperazin-1-yl)propyl]-1,3-benzoxazol-2-one
CID 14751607
5-[[3-chloropropyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one
CID 115215767
3-methyl-6-[[4-(methylamino)phenyl]methyl]-1,3-benzoxazol-2-one
CID 116926141
3-methyl-5-[[methyl-[3-(methylamino)propyl]amino]methyl]-1,3-benzoxazol-2-one
CID 115197940

Frequently Asked Questions

What is the IUPAC name of 6-[[aminomethyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[[aminomethyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one (CID 115225940) is 6-[[aminomethyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[[aminomethyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[[aminomethyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one is CN(CN)Cc1ccc2c(c1)oc(=O)n2C.
What is the InChIKey of 6-[[aminomethyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is MFLACTKSCCJRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-13(7-12)6-8-3-4-9-10(5-8)16-11(15)14(9)2/h3-5H,6-7,12H2,1-2H3.
What are the key properties of 6-[[aminomethyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one?
6-[[aminomethyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 221.26 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[aminomethyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 115225940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).