6-(3-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one

C13H18N2O2 — CID 82475931

IUPAC6-(3-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC(N)CCc1ccc2c(c1)NC(=O)C(C)O2
InChIInChI=1S/C13H18N2O2/c1-8(14)3-4-10-5-6-12-11(7-10)15-13(16)9(2)17-12/h5-9H,3-4,14H2,1-2H3,(H,15,16)
InChIKeyBNKXLGJJONVMNZ-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.69
Rot. Bonds3

About 6-(3-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one

6-(3-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 82475931) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 6-(3-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(3-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID82475931
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name6-(3-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC(N)CCc1ccc2c(c1)NC(=O)C(C)O2
InChIInChI=1S/C13H18N2O2/c1-8(14)3-4-10-5-6-12-11(7-10)15-13(16)9(2)17-12/h5-9H,3-4,14H2,1-2H3,(H,15,16)
InChIKeyBNKXLGJJONVMNZ-UHFFFAOYSA-N
XLogP1.69
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
6-(2-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82255173
2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylurea
CID 115168535
6-[2-[hydrazinylmethyl(methyl)amino]ethyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 115261310
6-[[aminomethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 115225912
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)acetonitrile
CID 82469609
2-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetic acid
CID 96672277
6-(1-amino-3-chloropropyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 116937736
2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylcarbamothioic S-acid
CID 115170299

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(3-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one (CID 82475931) is 6-(3-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(3-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(3-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one is CC(N)CCc1ccc2c(c1)NC(=O)C(C)O2.
What is the InChIKey of 6-(3-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is BNKXLGJJONVMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-8(14)3-4-10-5-6-12-11(7-10)15-13(16)9(2)17-12/h5-9H,3-4,14H2,1-2H3,(H,15,16).
What are the key properties of 6-(3-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one?
6-(3-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 234.30 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82475931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).