1-[6-(3-amino-1-hydroxypropyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one

C16H24N2O3 — CID 82340853

IUPAC1-[6-(3-amino-1-hydroxypropyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one
SMILESCC1CN(C(=O)C(C)C)c2cc(C(O)CCN)ccc2O1
InChIInChI=1S/C16H24N2O3/c1-10(2)16(20)18-9-11(3)21-15-5-4-12(8-13(15)18)14(19)6-7-17/h4-5,8,10-11,14,19H,6-7,9,17H2,1-3H3
InChIKeyAEHROMIYCFDICY-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.84
Rot. Bonds4

About 1-[6-(3-amino-1-hydroxypropyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one

1-[6-(3-amino-1-hydroxypropyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one (PubChem CID 82340853) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 1-[6-(3-amino-1-hydroxypropyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[6-(3-amino-1-hydroxypropyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one
PubChem CID82340853
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name1-[6-(3-amino-1-hydroxypropyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one
SMILESCC1CN(C(=O)C(C)C)c2cc(C(O)CCN)ccc2O1
InChIInChI=1S/C16H24N2O3/c1-10(2)16(20)18-9-11(3)21-15-5-4-12(8-13(15)18)14(19)6-7-17/h4-5,8,10-11,14,19H,6-7,9,17H2,1-3H3
InChIKeyAEHROMIYCFDICY-UHFFFAOYSA-N
XLogP1.84
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-amino-1-hydroxypropyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[6-(3-amino-1-hydroxypropyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one (CID 82340853) is 1-[6-(3-amino-1-hydroxypropyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[6-(3-amino-1-hydroxypropyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[6-(3-amino-1-hydroxypropyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one is CC1CN(C(=O)C(C)C)c2cc(C(O)CCN)ccc2O1.
What is the InChIKey of 1-[6-(3-amino-1-hydroxypropyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one?
The InChIKey is AEHROMIYCFDICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-10(2)16(20)18-9-11(3)21-15-5-4-12(8-13(15)18)14(19)6-7-17/h4-5,8,10-11,14,19H,6-7,9,17H2,1-3H3.
What are the key properties of 1-[6-(3-amino-1-hydroxypropyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one?
1-[6-(3-amino-1-hydroxypropyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one has a molecular weight of 292.38 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-amino-1-hydroxypropyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one is sourced from PubChem (CID 82340853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).