6-(aminomethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one

C12H17N3O2 — CID 117039962

IUPAC6-(aminomethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one
SMILESCC(CN)N1C(=O)COc2ccc(CN)cc21
InChIInChI=1S/C12H17N3O2/c1-8(5-13)15-10-4-9(6-14)2-3-11(10)17-7-12(15)16/h2-4,8H,5-7,13-14H2,1H3
InChIKeyWCPMTURDLFTKGZ-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.22
Rot. Bonds3

About 6-(aminomethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one

6-(aminomethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one (PubChem CID 117039962) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 6-(aminomethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(aminomethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one
PubChem CID117039962
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name6-(aminomethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one
SMILESCC(CN)N1C(=O)COc2ccc(CN)cc21
InChIInChI=1S/C12H17N3O2/c1-8(5-13)15-10-4-9(6-14)2-3-11(10)17-7-12(15)16/h2-4,8H,5-7,13-14H2,1H3
InChIKeyWCPMTURDLFTKGZ-UHFFFAOYSA-N
XLogP0.22
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2-aminoethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one
CID 117040082
4-(1-aminopropan-2-yl)-6-methyl-1,4-benzoxazin-3-one
CID 82143007
4-(3-amino-2,2-dimethylpropyl)-6-(aminomethyl)-1,4-benzoxazin-3-one
CID 115200043
2-[6-(2-aminoethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 117041985
6-(aminomethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one
CID 115235686
4-(3-amino-2-hydroxypropanoyl)-6-(aminomethyl)-1,4-benzoxazin-3-one
CID 115180556
7-(aminomethyl)-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one
CID 82338806
6-(aminomethyl)-4-(3-amino-3-methylbutyl)-1,4-benzoxazin-3-one
CID 115200626
6-(aminomethyl)-4-[2-(ethylamino)ethyl]-1,4-benzoxazin-3-one
CID 115205853
6-(aminomethyl)-4-(3-ethylhexyl)-1,4-benzoxazin-3-one
CID 82028368
3-[6-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-2,2-dimethylpropanenitrile
CID 115234043
6-(aminomethyl)-4-(2-amino-2-methylpropanoyl)-1,4-benzoxazin-3-one
CID 115152696

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-(aminomethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one (CID 117039962) is 6-(aminomethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(aminomethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(aminomethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one is CC(CN)N1C(=O)COc2ccc(CN)cc21.
What is the InChIKey of 6-(aminomethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one?
The InChIKey is WCPMTURDLFTKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-8(5-13)15-10-4-9(6-14)2-3-11(10)17-7-12(15)16/h2-4,8H,5-7,13-14H2,1H3.
What are the key properties of 6-(aminomethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one?
6-(aminomethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one has a molecular weight of 235.29 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 117039962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).