6-(aminomethyl)-4-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-1,4-benzoxazin-3-one

C14H20N2O3 — CID 115133395

IUPAC6-(aminomethyl)-4-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(CN)cc2N(C(C)(C)CO)C1=O
InChIInChI=1S/C14H20N2O3/c1-9-13(18)16(14(2,3)8-17)11-6-10(7-15)4-5-12(11)19-9/h4-6,9,17H,7-8,15H2,1-3H3
InChIKeyBCZGXNWRQFOVKZ-UHFFFAOYSA-N
MW264.33 g/mol
LogP1.03
Rot. Bonds3

About 6-(aminomethyl)-4-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-1,4-benzoxazin-3-one

6-(aminomethyl)-4-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-1,4-benzoxazin-3-one (PubChem CID 115133395) has the molecular formula C14H20N2O3 and a molecular weight of 264.33 g/mol. Its IUPAC name is 6-(aminomethyl)-4-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(aminomethyl)-4-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-1,4-benzoxazin-3-one
PubChem CID115133395
Molecular FormulaC14H20N2O3
Molecular Weight264.33 g/mol
Exact Mass264.15
IUPAC Name6-(aminomethyl)-4-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(CN)cc2N(C(C)(C)CO)C1=O
InChIInChI=1S/C14H20N2O3/c1-9-13(18)16(14(2,3)8-17)11-6-10(7-15)4-5-12(11)19-9/h4-6,9,17H,7-8,15H2,1-3H3
InChIKeyBCZGXNWRQFOVKZ-UHFFFAOYSA-N
XLogP1.03
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(aminomethyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82063129
6-(aminomethyl)-2-methyl-4-(2-methylpropyl)-1,4-benzoxazin-3-one
CID 82338912
6-(aminomethyl)-4-(2-hydroxypropanoyl)-2-methyl-1,4-benzoxazin-3-one
CID 115140687
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
2-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid
CID 82142781
6-(2-aminoethyl)-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one
CID 115217063
4-(aminomethyl)-2-methyl-6-(methylaminomethyl)-1,4-benzoxazin-3-one
CID 115225913
2-[6-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 82338257
(2,4-dimethyl-2,3-dihydro-1,4-benzoxazin-6-yl)methanamine
CID 82096688
2-[2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]-2-methylpropanoic acid
CID 82338377
6-(4-aminobutyl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one
CID 82339705

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-4-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(aminomethyl)-4-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-1,4-benzoxazin-3-one (CID 115133395) is 6-(aminomethyl)-4-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(aminomethyl)-4-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(aminomethyl)-4-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-1,4-benzoxazin-3-one is CC1Oc2ccc(CN)cc2N(C(C)(C)CO)C1=O.
What is the InChIKey of 6-(aminomethyl)-4-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is BCZGXNWRQFOVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9-13(18)16(14(2,3)8-17)11-6-10(7-15)4-5-12(11)19-9/h4-6,9,17H,7-8,15H2,1-3H3.
What are the key properties of 6-(aminomethyl)-4-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-1,4-benzoxazin-3-one?
6-(aminomethyl)-4-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 264.33 g/mol, XLogP of 1.03, 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-hydroxy-2-methylpropan-2-yl)-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 115133395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).