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

C12H16N2O2 — CID 82330827

IUPAC6-(aminomethyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one
SMILESCC(C)C1Oc2ccc(CN)cc2NC1=O
InChIInChI=1S/C12H16N2O2/c1-7(2)11-12(15)14-9-5-8(6-13)3-4-10(9)16-11/h3-5,7,11H,6,13H2,1-2H3,(H,14,15)
InChIKeyRKTFMLRPJCBMKZ-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.50
Rot. Bonds2

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

6-(aminomethyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one (PubChem CID 82330827) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 6-(aminomethyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(aminomethyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one
PubChem CID82330827
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name6-(aminomethyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one
SMILESCC(C)C1Oc2ccc(CN)cc2NC1=O
InChIInChI=1S/C12H16N2O2/c1-7(2)11-12(15)14-9-5-8(6-13)3-4-10(9)16-11/h3-5,7,11H,6,13H2,1-2H3,(H,14,15)
InChIKeyRKTFMLRPJCBMKZ-UHFFFAOYSA-N
XLogP1.50
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-(2-aminoethyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one
CID 82339533
6-(2-aminoacetyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one
CID 82339517
6-(3-aminopropanoyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one
CID 82339519
2-propan-2-yl-6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one
CID 82339524
6-(2-aminopropanoyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one
CID 82339518
N-ethyl-3-oxo-2-propan-2-yl-4H-1,4-benzoxazine-6-sulfonamide
CID 82355180
6-(2-aminoethyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 22623121
3-[(3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid
CID 82355032
6-(3-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82475931
(2-propan-2-yl-1,3-benzodioxol-5-yl)methanamine
CID 70551019
6-[[aminomethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 115225912
6-(3-aminopropyl)-2-ethyl-4H-1,4-benzoxazin-3-one
CID 82339508

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(aminomethyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one (CID 82330827) is 6-(aminomethyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(aminomethyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(aminomethyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one is CC(C)C1Oc2ccc(CN)cc2NC1=O.
What is the InChIKey of 6-(aminomethyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one?
The InChIKey is RKTFMLRPJCBMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-7(2)11-12(15)14-9-5-8(6-13)3-4-10(9)16-11/h3-5,7,11H,6,13H2,1-2H3,(H,14,15).
What are the key properties of 6-(aminomethyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one?
6-(aminomethyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one has a molecular weight of 220.27 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82330827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).