6-(3-amino-1-hydroxypropyl)-2,2-dimethyl-4-propan-2-yl-1,4-benzoxazin-3-one

C16H24N2O3 — CID 82339764

IUPAC6-(3-amino-1-hydroxypropyl)-2,2-dimethyl-4-propan-2-yl-1,4-benzoxazin-3-one
SMILESCC(C)N1C(=O)C(C)(C)Oc2ccc(C(O)CCN)cc21
InChIInChI=1S/C16H24N2O3/c1-10(2)18-12-9-11(13(19)7-8-17)5-6-14(12)21-16(3,4)15(18)20/h5-6,9-10,13,19H,7-8,17H2,1-4H3
InChIKeyCJGSZRRAZSYSMR-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.98
Rot. Bonds4

About 6-(3-amino-1-hydroxypropyl)-2,2-dimethyl-4-propan-2-yl-1,4-benzoxazin-3-one

6-(3-amino-1-hydroxypropyl)-2,2-dimethyl-4-propan-2-yl-1,4-benzoxazin-3-one (PubChem CID 82339764) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 6-(3-amino-1-hydroxypropyl)-2,2-dimethyl-4-propan-2-yl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(3-amino-1-hydroxypropyl)-2,2-dimethyl-4-propan-2-yl-1,4-benzoxazin-3-one
PubChem CID82339764
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name6-(3-amino-1-hydroxypropyl)-2,2-dimethyl-4-propan-2-yl-1,4-benzoxazin-3-one
SMILESCC(C)N1C(=O)C(C)(C)Oc2ccc(C(O)CCN)cc21
InChIInChI=1S/C16H24N2O3/c1-10(2)18-12-9-11(13(19)7-8-17)5-6-14(12)21-16(3,4)15(18)20/h5-6,9-10,13,19H,7-8,17H2,1-4H3
InChIKeyCJGSZRRAZSYSMR-UHFFFAOYSA-N
XLogP1.98
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 ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,6-trimethyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 70837441
6-(4-amino-1-hydroxybutyl)-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 82339789
2,2-dimethyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 117007549
(1S)-3-amino-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)propan-1-ol
CID 95941519
4-amino-1-(4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)butan-1-ol
CID 82340154
6-(1-amino-2-methylpropyl)-2,2,4-trimethyl-1,4-benzoxazin-3-one
CID 82028744
1-[6-(3-amino-1-hydroxypropyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one
CID 82340853
6-(3-amino-1-hydroxypropyl)-3-propan-2-yl-1,3-benzoxazol-2-one
CID 82341318
3-amino-1-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)propan-1-ol
CID 82340030
2-(2,2-dimethyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 57025666
6-(1-aminopentyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
CID 82028717
N-(diaminomethylidene)-4-(1-iodopropan-2-yl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 163726716

Frequently Asked Questions

What is the IUPAC name of 6-(3-amino-1-hydroxypropyl)-2,2-dimethyl-4-propan-2-yl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(3-amino-1-hydroxypropyl)-2,2-dimethyl-4-propan-2-yl-1,4-benzoxazin-3-one (CID 82339764) is 6-(3-amino-1-hydroxypropyl)-2,2-dimethyl-4-propan-2-yl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(3-amino-1-hydroxypropyl)-2,2-dimethyl-4-propan-2-yl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(3-amino-1-hydroxypropyl)-2,2-dimethyl-4-propan-2-yl-1,4-benzoxazin-3-one is CC(C)N1C(=O)C(C)(C)Oc2ccc(C(O)CCN)cc21.
What is the InChIKey of 6-(3-amino-1-hydroxypropyl)-2,2-dimethyl-4-propan-2-yl-1,4-benzoxazin-3-one?
The InChIKey is CJGSZRRAZSYSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-10(2)18-12-9-11(13(19)7-8-17)5-6-14(12)21-16(3,4)15(18)20/h5-6,9-10,13,19H,7-8,17H2,1-4H3.
What are the key properties of 6-(3-amino-1-hydroxypropyl)-2,2-dimethyl-4-propan-2-yl-1,4-benzoxazin-3-one?
6-(3-amino-1-hydroxypropyl)-2,2-dimethyl-4-propan-2-yl-1,4-benzoxazin-3-one has a molecular weight of 292.38 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-amino-1-hydroxypropyl)-2,2-dimethyl-4-propan-2-yl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82339764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).