6-amino-2-methyl-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one

C13H19N3O2 — CID 115197702

IUPAC6-amino-2-methyl-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one
SMILESCNCCCN1C(=O)C(C)Oc2ccc(N)cc21
InChIInChI=1S/C13H19N3O2/c1-9-13(17)16(7-3-6-15-2)11-8-10(14)4-5-12(11)18-9/h4-5,8-9,15H,3,6-7,14H2,1-2H3
InChIKeySVWUNMFWIAPKQR-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.99
Rot. Bonds4

About 6-amino-2-methyl-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one

6-amino-2-methyl-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one (PubChem CID 115197702) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 6-amino-2-methyl-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-amino-2-methyl-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one
PubChem CID115197702
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name6-amino-2-methyl-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one
SMILESCNCCCN1C(=O)C(C)Oc2ccc(N)cc21
InChIInChI=1S/C13H19N3O2/c1-9-13(17)16(7-3-6-15-2)11-8-10(14)4-5-12(11)18-9/h4-5,8-9,15H,3,6-7,14H2,1-2H3
InChIKeySVWUNMFWIAPKQR-UHFFFAOYSA-N
XLogP0.99
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-amino-4-(4-aminobutyl)-2-methyl-1,4-benzoxazin-3-one
CID 115201020
7-amino-2-methyl-4-(4-methylpentyl)-1,4-benzoxazin-3-one
CID 83155673
2-methyl-4-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 61387963
7-amino-4-(3-ethylsulfonylpropyl)-2-methyl-1,4-benzoxazin-3-one
CID 65093329
6-amino-4-(3-amino-2-methylpropyl)-2-methyl-1,4-benzoxazin-3-one
CID 115198284
6-amino-4-(1-aminopropan-2-yl)-2-methyl-1,4-benzoxazin-3-one
CID 117039853
6-amino-4-(2-amino-3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one
CID 115120302
3-(6-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2,2-dimethylpropanenitrile
CID 115233810
6-(2-aminoethyl)-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one
CID 115217063
4-butyl-6-hydroxy-2-methyl-1,4-benzoxazin-3-one
CID 82063447
2-[(6-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]butanenitrile
CID 115253538
6-chloro-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one
CID 3044533

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-methyl-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-amino-2-methyl-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one (CID 115197702) is 6-amino-2-methyl-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-amino-2-methyl-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-amino-2-methyl-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one is CNCCCN1C(=O)C(C)Oc2ccc(N)cc21.
What is the InChIKey of 6-amino-2-methyl-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one?
The InChIKey is SVWUNMFWIAPKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-9-13(17)16(7-3-6-15-2)11-8-10(14)4-5-12(11)18-9/h4-5,8-9,15H,3,6-7,14H2,1-2H3.
What are the key properties of 6-amino-2-methyl-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one?
6-amino-2-methyl-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one has a molecular weight of 249.31 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-methyl-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 115197702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).