6-[3-amino-1-(methylamino)butyl]-4-methyl-1,4-benzoxazin-3-one

C14H21N3O2 — CID 116948897

IUPAC6-[3-amino-1-(methylamino)butyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCNC(CC(C)N)c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C14H21N3O2/c1-9(15)6-11(16-2)10-4-5-13-12(7-10)17(3)14(18)8-19-13/h4-5,7,9,11,16H,6,8,15H2,1-3H3
InChIKeySNGSIXLFLUAXEN-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.04
Rot. Bonds4

About 6-[3-amino-1-(methylamino)butyl]-4-methyl-1,4-benzoxazin-3-one

6-[3-amino-1-(methylamino)butyl]-4-methyl-1,4-benzoxazin-3-one (PubChem CID 116948897) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 6-[3-amino-1-(methylamino)butyl]-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-amino-1-(methylamino)butyl]-4-methyl-1,4-benzoxazin-3-one
PubChem CID116948897
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name6-[3-amino-1-(methylamino)butyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCNC(CC(C)N)c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C14H21N3O2/c1-9(15)6-11(16-2)10-4-5-13-12(7-10)17(3)14(18)8-19-13/h4-5,7,9,11,16H,6,8,15H2,1-3H3
InChIKeySNGSIXLFLUAXEN-UHFFFAOYSA-N
XLogP1.04
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[1,2-bis(methylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one
CID 116947950
6-(1,2-diaminoethyl)-4-methyl-1,4-benzoxazin-3-one
CID 116855498
6-(1,4-diamino-2-methylbutyl)-4-methyl-1,4-benzoxazin-3-one
CID 116934050
6-(1-amino-2-hydroxypropyl)-4-methyl-1,4-benzoxazin-3-one
CID 116859583
4-methyl-6-[3-methyl-1-(methylamino)butan-2-yl]-1,4-benzoxazin-3-one
CID 116964341
methyl 2-amino-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate
CID 116856936
4-methyl-6-[1-(methylamino)butan-2-yl]-1,4-benzoxazin-3-one
CID 116964717
6-[1-amino-2-(cyclopropylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one
CID 116935208
6-(3-aminobutyl)-4-methyl-1,4-benzoxazin-3-one
CID 82475924
2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid
CID 82496514
methyl 2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanoate
CID 116964415
6-(2-amino-1-hydroxy-2-methylpropyl)-4-methyl-1,4-benzoxazin-3-one
CID 116836099

Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-1-(methylamino)butyl]-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-amino-1-(methylamino)butyl]-4-methyl-1,4-benzoxazin-3-one (CID 116948897) is 6-[3-amino-1-(methylamino)butyl]-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-amino-1-(methylamino)butyl]-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-amino-1-(methylamino)butyl]-4-methyl-1,4-benzoxazin-3-one is CNC(CC(C)N)c1ccc2c(c1)N(C)C(=O)CO2.
What is the InChIKey of 6-[3-amino-1-(methylamino)butyl]-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is SNGSIXLFLUAXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-9(15)6-11(16-2)10-4-5-13-12(7-10)17(3)14(18)8-19-13/h4-5,7,9,11,16H,6,8,15H2,1-3H3.
What are the key properties of 6-[3-amino-1-(methylamino)butyl]-4-methyl-1,4-benzoxazin-3-one?
6-[3-amino-1-(methylamino)butyl]-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 263.34 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-amino-1-(methylamino)butyl]-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 116948897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).