6-(aminomethyl)-2-methyl-4-(2-methylpropyl)-1,4-benzoxazin-3-one

C14H20N2O2 — CID 82338912

IUPAC6-(aminomethyl)-2-methyl-4-(2-methylpropyl)-1,4-benzoxazin-3-one
SMILESCC(C)CN1C(=O)C(C)Oc2ccc(CN)cc21
InChIInChI=1S/C14H20N2O2/c1-9(2)8-16-12-6-11(7-15)4-5-13(12)18-10(3)14(16)17/h4-6,9-10H,7-8,15H2,1-3H3
InChIKeyDHLPTKPNZLYMDS-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.92
Rot. Bonds3

About 6-(aminomethyl)-2-methyl-4-(2-methylpropyl)-1,4-benzoxazin-3-one

6-(aminomethyl)-2-methyl-4-(2-methylpropyl)-1,4-benzoxazin-3-one (PubChem CID 82338912) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 6-(aminomethyl)-2-methyl-4-(2-methylpropyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(aminomethyl)-2-methyl-4-(2-methylpropyl)-1,4-benzoxazin-3-one
PubChem CID82338912
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name6-(aminomethyl)-2-methyl-4-(2-methylpropyl)-1,4-benzoxazin-3-one
SMILESCC(C)CN1C(=O)C(C)Oc2ccc(CN)cc21
InChIInChI=1S/C14H20N2O2/c1-9(2)8-16-12-6-11(7-15)4-5-13(12)18-10(3)14(16)17/h4-6,9-10H,7-8,15H2,1-3H3
InChIKeyDHLPTKPNZLYMDS-UHFFFAOYSA-N
XLogP1.92
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(aminomethyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82063129
methyl 2-[6-(aminomethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 82338889
ethyl 2-[6-(aminomethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 82338897
6-(aminomethyl)-4-(2-hydroxypropanoyl)-2-methyl-1,4-benzoxazin-3-one
CID 115140687
6-amino-4-(3-amino-2-methylpropyl)-2-methyl-1,4-benzoxazin-3-one
CID 115198284
4-(2,3-dihydroxypropyl)-6-(hydroxymethyl)-2-methyl-1,4-benzoxazin-3-one
CID 82338290
4-(aminomethyl)-2-methyl-6-(methylaminomethyl)-1,4-benzoxazin-3-one
CID 115225913
6-(aminomethyl)-4-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-1,4-benzoxazin-3-one
CID 115133395
6-(4-aminobutyl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one
CID 82339705
6-(3-aminopropyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82339879
6-(2-aminoethyl)-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one
CID 115217063
6-amino-4-(2-amino-3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one
CID 115120302

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-2-methyl-4-(2-methylpropyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-(aminomethyl)-2-methyl-4-(2-methylpropyl)-1,4-benzoxazin-3-one (CID 82338912) is 6-(aminomethyl)-2-methyl-4-(2-methylpropyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(aminomethyl)-2-methyl-4-(2-methylpropyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(aminomethyl)-2-methyl-4-(2-methylpropyl)-1,4-benzoxazin-3-one is CC(C)CN1C(=O)C(C)Oc2ccc(CN)cc21.
What is the InChIKey of 6-(aminomethyl)-2-methyl-4-(2-methylpropyl)-1,4-benzoxazin-3-one?
The InChIKey is DHLPTKPNZLYMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-9(2)8-16-12-6-11(7-15)4-5-13(12)18-10(3)14(16)17/h4-6,9-10H,7-8,15H2,1-3H3.
What are the key properties of 6-(aminomethyl)-2-methyl-4-(2-methylpropyl)-1,4-benzoxazin-3-one?
6-(aminomethyl)-2-methyl-4-(2-methylpropyl)-1,4-benzoxazin-3-one has a molecular weight of 248.33 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-2-methyl-4-(2-methylpropyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 82338912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).