2-methyl-7-[3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one

C13H18N2O2 — CID 116994885

IUPAC2-methyl-7-[3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
SMILESCNCCCc1ccc2c(c1)OC(C)C(=O)N2
InChIInChI=1S/C13H18N2O2/c1-9-13(16)15-11-6-5-10(4-3-7-14-2)8-12(11)17-9/h5-6,8-9,14H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyWZNCIIPMHJEVEF-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.56
Rot. Bonds4

About 2-methyl-7-[3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one

2-methyl-7-[3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one (PubChem CID 116994885) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-methyl-7-[3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-methyl-7-[3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
PubChem CID116994885
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name2-methyl-7-[3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
SMILESCNCCCc1ccc2c(c1)OC(C)C(=O)N2
InChIInChI=1S/C13H18N2O2/c1-9-13(16)15-11-6-5-10(4-3-7-14-2)8-12(11)17-9/h5-6,8-9,14H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyWZNCIIPMHJEVEF-UHFFFAOYSA-N
XLogP1.56
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[2-(butylamino)ethyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 82262137
6-(2-aminoethyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 22623121
6-(2-chloroethyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82255541
N-[2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 110790024
N-methyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 66716761
2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylurea
CID 115168535
2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylcarbamothioic S-acid
CID 115170299
6-[2-[hydrazinylmethyl(methyl)amino]ethyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 115261310
2-methyl-7-(piperidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one
CID 116994900
6-(3-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82475931
N-[2-(3-chlorophenyl)ethyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 110682823
N-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 110682798

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-methyl-7-[3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one (CID 116994885) is 2-methyl-7-[3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-methyl-7-[3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-methyl-7-[3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one is CNCCCc1ccc2c(c1)OC(C)C(=O)N2.
What is the InChIKey of 2-methyl-7-[3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is WZNCIIPMHJEVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9-13(16)15-11-6-5-10(4-3-7-14-2)8-12(11)17-9/h5-6,8-9,14H,3-4,7H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-7-[3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one?
2-methyl-7-[3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 234.30 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 116994885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).