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

C13H18N2O2 — CID 82255173

IUPAC6-(2-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCCC(N)Cc1ccc2c(c1)NC(=O)C(C)O2
InChIInChI=1S/C13H18N2O2/c1-3-10(14)6-9-4-5-12-11(7-9)15-13(16)8(2)17-12/h4-5,7-8,10H,3,6,14H2,1-2H3,(H,15,16)
InChIKeyVSTPUKAYSYIMSV-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.69
Rot. Bonds3

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

6-(2-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 82255173) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 6-(2-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID82255173
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name6-(2-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCCC(N)Cc1ccc2c(c1)NC(=O)C(C)O2
InChIInChI=1S/C13H18N2O2/c1-3-10(14)6-9-4-5-12-11(7-9)15-13(16)8(2)17-12/h4-5,7-8,10H,3,6,14H2,1-2H3,(H,15,16)
InChIKeyVSTPUKAYSYIMSV-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-(3-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82475931
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-[[aminomethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 115225912
6-(1-hydroxypropyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 22623043
2-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetic acid
CID 96672277
6-[(1R)-1-hydroxypropyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 82758141
6-(1-amino-3-chloropropyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 116937736
6-(1-amino-3-oxobutyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 116940571
6-[[chloromethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 115263215
N-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl bromide
CID 115193782
methyl-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamic acid
CID 115171007

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one (CID 82255173) is 6-(2-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one is CCC(N)Cc1ccc2c(c1)NC(=O)C(C)O2.
What is the InChIKey of 6-(2-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is VSTPUKAYSYIMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-3-10(14)6-9-4-5-12-11(7-9)15-13(16)8(2)17-12/h4-5,7-8,10H,3,6,14H2,1-2H3,(H,15,16).
What are the key properties of 6-(2-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one?
6-(2-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-(2-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82255173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).