3-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenylpropan-1-one

C17H18N2O2 — CID 62876977

IUPAC3-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenylpropan-1-one
SMILESNCC(C(=O)N1CCOc2ccccc21)c1ccccc1
InChIInChI=1S/C17H18N2O2/c18-12-14(13-6-2-1-3-7-13)17(20)19-10-11-21-16-9-5-4-8-15(16)19/h1-9,14H,10-12,18H2
InChIKeyKJCIQJCVAXAMOO-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.15
Rot. Bonds3

About 3-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenylpropan-1-one

3-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenylpropan-1-one (PubChem CID 62876977) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenylpropan-1-one.

Molecular Properties

Compound Name3-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenylpropan-1-one
PubChem CID62876977
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name3-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenylpropan-1-one
SMILESNCC(C(=O)N1CCOc2ccccc21)c1ccccc1
InChIInChI=1S/C17H18N2O2/c18-12-14(13-6-2-1-3-7-13)17(20)19-10-11-21-16-9-5-4-8-15(16)19/h1-9,14H,10-12,18H2
InChIKeyKJCIQJCVAXAMOO-UHFFFAOYSA-N
XLogP2.15
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-5-(2,3-dihydro-1,4-benzoxazin-4-yl)-5-oxopentanoic acid
CID 64890115
3-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-oxopropanoic acid
CID 114897332
(2S)-2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one;hydrochloride
CID 119293296
2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-methylsulfonylbutan-1-one
CID 61258539
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2,2-dimethyl-1-phenylpropyl)-4-oxobutanamide
CID 56582713
N-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxo-1-phenylpropyl]benzamide
CID 166206936
(2S)-3-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropan-1-one
CID 94888789
3-amino-1-(1,4-oxazepan-4-yl)-2-phenylpropan-1-one
CID 55139401
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3,3-dimethyl-1-phenylbutyl)-4-oxobutanamide
CID 56565281
1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-methylpropan-1-one
CID 112703215
3-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropan-1-one;hydrochloride
CID 86777183
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1,2-diphenylethyl)-4-oxobutanamide
CID 56563124

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenylpropan-1-one?
The IUPAC name of 3-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenylpropan-1-one (CID 62876977) is 3-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenylpropan-1-one.
What is the SMILES notation for 3-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenylpropan-1-one?
The canonical SMILES for 3-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenylpropan-1-one is NCC(C(=O)N1CCOc2ccccc21)c1ccccc1.
What is the InChIKey of 3-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenylpropan-1-one?
The InChIKey is KJCIQJCVAXAMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c18-12-14(13-6-2-1-3-7-13)17(20)19-10-11-21-16-9-5-4-8-15(16)19/h1-9,14H,10-12,18H2.
What are the key properties of 3-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenylpropan-1-one?
3-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenylpropan-1-one has a molecular weight of 282.34 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenylpropan-1-one is sourced from PubChem (CID 62876977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).