(5-amino-2,4-dimethylphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone

C17H18N2O2 — CID 102705146

IUPAC(5-amino-2,4-dimethylphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
SMILESCc1cc(C)c(C(=O)N2CCOc3ccccc32)cc1N
InChIInChI=1S/C17H18N2O2/c1-11-9-12(2)14(18)10-13(11)17(20)19-7-8-21-16-6-4-3-5-15(16)19/h3-6,9-10H,7-8,18H2,1-2H3
InChIKeyMHWFIFOAZOYJQL-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.92
Rot. Bonds1

About (5-amino-2,4-dimethylphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone

(5-amino-2,4-dimethylphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone (PubChem CID 102705146) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is (5-amino-2,4-dimethylphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone.

Molecular Properties

Compound Name(5-amino-2,4-dimethylphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
PubChem CID102705146
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name(5-amino-2,4-dimethylphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
SMILESCc1cc(C)c(C(=O)N2CCOc3ccccc32)cc1N
InChIInChI=1S/C17H18N2O2/c1-11-9-12(2)14(18)10-13(11)17(20)19-7-8-21-16-6-4-3-5-15(16)19/h3-6,9-10H,7-8,18H2,1-2H3
InChIKeyMHWFIFOAZOYJQL-UHFFFAOYSA-N
XLogP2.92
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2-amino-4-fluorophenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 63109754
(3-amino-2-chlorophenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 115930230
2,3-dihydro-1,4-benzoxazin-4-yl-(4,5-dimethylthiophen-3-yl)methanone
CID 84554311
(5-amino-1-methylpyrazol-4-yl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 117213570
2,3-dihydro-1,4-benzoxazin-4-yl-(3-methylfuran-2-yl)methanone
CID 47182100
2,3-dihydro-1,4-benzoxazin-4-yl(naphthalen-1-yl)methanone
CID 46299935
5-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyridine-2-carboxylic acid
CID 117213074
(6-bromo-3-pyridinyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 66464478
2,3-dihydro-1,4-benzoxazin-4-yl-[5-(3,4-dimethylphenyl)-1,2-oxazol-3-yl]methanone
CID 39868317
(2-chloro-5-fluoro-3-pyridinyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 103891964
2,3-dihydro-1,4-benzoxazin-4-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
CID 43074301
(3,5-dichloro-4-methoxyphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 11702809

Frequently Asked Questions

What is the IUPAC name of (5-amino-2,4-dimethylphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The IUPAC name of (5-amino-2,4-dimethylphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone (CID 102705146) is (5-amino-2,4-dimethylphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone.
What is the SMILES notation for (5-amino-2,4-dimethylphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The canonical SMILES for (5-amino-2,4-dimethylphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone is Cc1cc(C)c(C(=O)N2CCOc3ccccc32)cc1N.
What is the InChIKey of (5-amino-2,4-dimethylphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The InChIKey is MHWFIFOAZOYJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-11-9-12(2)14(18)10-13(11)17(20)19-7-8-21-16-6-4-3-5-15(16)19/h3-6,9-10H,7-8,18H2,1-2H3.
What are the key properties of (5-amino-2,4-dimethylphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
(5-amino-2,4-dimethylphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone has a molecular weight of 282.34 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2,4-dimethylphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone is sourced from PubChem (CID 102705146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).