6-(4-amino-1-hydroxybutyl)-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one

C16H24N2O3 — CID 82339789

IUPAC6-(4-amino-1-hydroxybutyl)-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(C(O)CCCN)cc2N(C(C)C)C1=O
InChIInChI=1S/C16H24N2O3/c1-10(2)18-13-9-12(14(19)5-4-8-17)6-7-15(13)21-11(3)16(18)20/h6-7,9-11,14,19H,4-5,8,17H2,1-3H3
InChIKeyKUYIPJNJHJVZMK-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.98
Rot. Bonds5

About 6-(4-amino-1-hydroxybutyl)-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one

6-(4-amino-1-hydroxybutyl)-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one (PubChem CID 82339789) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 6-(4-amino-1-hydroxybutyl)-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(4-amino-1-hydroxybutyl)-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one
PubChem CID82339789
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name6-(4-amino-1-hydroxybutyl)-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(C(O)CCCN)cc2N(C(C)C)C1=O
InChIInChI=1S/C16H24N2O3/c1-10(2)18-13-9-12(14(19)5-4-8-17)6-7-15(13)21-11(3)16(18)20/h6-7,9-11,14,19H,4-5,8,17H2,1-3H3
InChIKeyKUYIPJNJHJVZMK-UHFFFAOYSA-N
XLogP1.98
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(3-amino-1-hydroxypropyl)-2,2-dimethyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 82339764
1-[6-(4-amino-1-hydroxybutyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
CID 82340785
4-amino-1-(4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)butan-1-ol
CID 82340154
4-(1-aminopropan-2-yl)-6-chloro-2-methyl-1,4-benzoxazin-3-one
CID 82143012
6-(2-chloropropanoyl)-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 82019447
6-amino-4-(1-aminopropan-2-yl)-2-methyl-1,4-benzoxazin-3-one
CID 117039853
3-methyl-4-(2-methyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-4-oxobutanoic acid
CID 15035912
6-(4-aminobutyl)-2,4-di(propan-2-yl)-1,4-benzoxazin-3-one
CID 82339815
1-[6-(3-amino-1-hydroxypropyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one
CID 82340853
4-amino-1-[4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]butan-1-ol
CID 82340098
6-(2-amino-1-hydroxypropyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 82339958
4-(4-aminobutyl)-2,6-di(propan-2-yl)-1,4-benzoxazin-3-one
CID 82142447

Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-1-hydroxybutyl)-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(4-amino-1-hydroxybutyl)-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one (CID 82339789) is 6-(4-amino-1-hydroxybutyl)-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(4-amino-1-hydroxybutyl)-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(4-amino-1-hydroxybutyl)-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one is CC1Oc2ccc(C(O)CCCN)cc2N(C(C)C)C1=O.
What is the InChIKey of 6-(4-amino-1-hydroxybutyl)-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one?
The InChIKey is KUYIPJNJHJVZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-10(2)18-13-9-12(14(19)5-4-8-17)6-7-15(13)21-11(3)16(18)20/h6-7,9-11,14,19H,4-5,8,17H2,1-3H3.
What are the key properties of 6-(4-amino-1-hydroxybutyl)-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one?
6-(4-amino-1-hydroxybutyl)-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one has a molecular weight of 292.38 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-1-hydroxybutyl)-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82339789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).