7-[3-(aminomethyl)phenyl]-4-methyl-1,4-benzoxazin-3-one

C16H16N2O2 — CID 116994810

IUPAC7-[3-(aminomethyl)phenyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2cc(-c3cccc(CN)c3)ccc21
InChIInChI=1S/C16H16N2O2/c1-18-14-6-5-13(8-15(14)20-10-16(18)19)12-4-2-3-11(7-12)9-17/h2-8H,9-10,17H2,1H3
InChIKeyPJBOOHNMTDIGRS-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.17
Rot. Bonds2

About 7-[3-(aminomethyl)phenyl]-4-methyl-1,4-benzoxazin-3-one

7-[3-(aminomethyl)phenyl]-4-methyl-1,4-benzoxazin-3-one (PubChem CID 116994810) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 7-[3-(aminomethyl)phenyl]-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[3-(aminomethyl)phenyl]-4-methyl-1,4-benzoxazin-3-one
PubChem CID116994810
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name7-[3-(aminomethyl)phenyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2cc(-c3cccc(CN)c3)ccc21
InChIInChI=1S/C16H16N2O2/c1-18-14-6-5-13(8-15(14)20-10-16(18)19)12-4-2-3-11(7-12)9-17/h2-8H,9-10,17H2,1H3
InChIKeyPJBOOHNMTDIGRS-UHFFFAOYSA-N
XLogP2.17
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-[4-(aminomethyl)phenyl]-4-methyl-1,4-benzoxazin-3-one
CID 116994811
4-methyl-7-(3-methylphenyl)-1,4-benzoxazin-3-one
CID 117001136
7-(3,5-dimethylphenyl)-4-methyl-1,4-benzoxazin-3-one
CID 117001146
7-(benzylamino)-4-methyl-1,4-benzoxazin-3-one
CID 82212148
4-methyl-7-(2-oxopropyl)-1,4-benzoxazin-3-one
CID 116994835
7-tert-butyl-4-methyl-1,4-benzoxazin-3-one
CID 59264598
ethane;4-methyl-1,4-benzoxazin-3-one
CID 91027337
4-[[3-(aminomethyl)phenyl]methyl]-1,4-benzoxazin-3-one
CID 18071020
6-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-4-methyl-1,4-benzoxazin-3-one
CID 82360077
N-[(3-methoxyphenyl)methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53138957
[3-(4-methylphenyl)phenyl]methanamine
CID 1392243
7-(aminomethyl)-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one
CID 82338806

Frequently Asked Questions

What is the IUPAC name of 7-[3-(aminomethyl)phenyl]-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 7-[3-(aminomethyl)phenyl]-4-methyl-1,4-benzoxazin-3-one (CID 116994810) is 7-[3-(aminomethyl)phenyl]-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[3-(aminomethyl)phenyl]-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[3-(aminomethyl)phenyl]-4-methyl-1,4-benzoxazin-3-one is CN1C(=O)COc2cc(-c3cccc(CN)c3)ccc21.
What is the InChIKey of 7-[3-(aminomethyl)phenyl]-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is PJBOOHNMTDIGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-18-14-6-5-13(8-15(14)20-10-16(18)19)12-4-2-3-11(7-12)9-17/h2-8H,9-10,17H2,1H3.
What are the key properties of 7-[3-(aminomethyl)phenyl]-4-methyl-1,4-benzoxazin-3-one?
7-[3-(aminomethyl)phenyl]-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 268.32 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(aminomethyl)phenyl]-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 116994810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).