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

C16H24N2O3 — CID 82340785

IUPAC1-[6-(4-amino-1-hydroxybutyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
SMILESCCC(=O)N1CC(C)Oc2ccc(C(O)CCCN)cc21
InChIInChI=1S/C16H24N2O3/c1-3-16(20)18-10-11(2)21-15-7-6-12(9-13(15)18)14(19)5-4-8-17/h6-7,9,11,14,19H,3-5,8,10,17H2,1-2H3
InChIKeyIYPRJWDOTFMGBI-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.98
Rot. Bonds5

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

1-[6-(4-amino-1-hydroxybutyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one (PubChem CID 82340785) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 1-[6-(4-amino-1-hydroxybutyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[6-(4-amino-1-hydroxybutyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
PubChem CID82340785
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name1-[6-(4-amino-1-hydroxybutyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
SMILESCCC(=O)N1CC(C)Oc2ccc(C(O)CCCN)cc21
InChIInChI=1S/C16H24N2O3/c1-3-16(20)18-10-11(2)21-15-7-6-12(9-13(15)18)14(19)5-4-8-17/h6-7,9,11,14,19H,3-5,8,10,17H2,1-2H3
InChIKeyIYPRJWDOTFMGBI-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

Analyze 1-[6-(4-amino-1-hydroxybutyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one with MolForge

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Related Compounds

1-[6-(3-amino-1-hydroxypropyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one
CID 82340853
6-(4-amino-1-hydroxybutyl)-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 82339789
1-[6-(3-aminopropyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
CID 82340817
1-[6-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 82096690
4-amino-1-[4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]butan-1-ol
CID 82340098
4-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one
CID 119335373
4-amino-1-(4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)butan-1-ol
CID 82340154
1-(2-methyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanol
CID 82354946
1-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methoxypropan-1-one
CID 95051833
2-chloro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 14880552
2-[(4-propanoyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfanyl]acetic acid
CID 82355284
1-[5-(4-amino-1-hydroxybutyl)-2,3-dihydroindol-1-yl]-3-methylbutan-1-one
CID 82340987

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-amino-1-hydroxybutyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one?
The IUPAC name of 1-[6-(4-amino-1-hydroxybutyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one (CID 82340785) is 1-[6-(4-amino-1-hydroxybutyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one.
What is the SMILES notation for 1-[6-(4-amino-1-hydroxybutyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one?
The canonical SMILES for 1-[6-(4-amino-1-hydroxybutyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one is CCC(=O)N1CC(C)Oc2ccc(C(O)CCCN)cc21.
What is the InChIKey of 1-[6-(4-amino-1-hydroxybutyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one?
The InChIKey is IYPRJWDOTFMGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-3-16(20)18-10-11(2)21-15-7-6-12(9-13(15)18)14(19)5-4-8-17/h6-7,9,11,14,19H,3-5,8,10,17H2,1-2H3.
What are the key properties of 1-[6-(4-amino-1-hydroxybutyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one?
1-[6-(4-amino-1-hydroxybutyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-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 1-[6-(4-amino-1-hydroxybutyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one is sourced from PubChem (CID 82340785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).