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

C16H16N2O2 — CID 18071020

IUPAC4-[[3-(aminomethyl)phenyl]methyl]-1,4-benzoxazin-3-one
SMILESNCc1cccc(CN2C(=O)COc3ccccc32)c1
InChIInChI=1S/C16H16N2O2/c17-9-12-4-3-5-13(8-12)10-18-14-6-1-2-7-15(14)20-11-16(18)19/h1-8H,9-11,17H2
InChIKeyPSGUYAGNIQTFRR-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.07
Rot. Bonds3

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

4-[[3-(aminomethyl)phenyl]methyl]-1,4-benzoxazin-3-one (PubChem CID 18071020) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 4-[[3-(aminomethyl)phenyl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[[3-(aminomethyl)phenyl]methyl]-1,4-benzoxazin-3-one
PubChem CID18071020
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name4-[[3-(aminomethyl)phenyl]methyl]-1,4-benzoxazin-3-one
SMILESNCc1cccc(CN2C(=O)COc3ccccc32)c1
InChIInChI=1S/C16H16N2O2/c17-9-12-4-3-5-13(8-12)10-18-14-6-1-2-7-15(14)20-11-16(18)19/h1-8H,9-11,17H2
InChIKeyPSGUYAGNIQTFRR-UHFFFAOYSA-N
XLogP2.07
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-(aminomethyl)-2-methylphenyl]methyl]-1,4-benzoxazin-3-one
CID 114479061
propyl 3-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 23411234
4-(thiophen-3-ylmethyl)-1,4-benzoxazin-3-one
CID 54161143
4-[(4-methoxyphenyl)methyl]-1,4-benzoxazin-3-one
CID 1431724
4-benzyl-6-bromo-1,4-benzoxazin-3-one
CID 68733662
4-(pyridin-2-ylmethyl)-1,4-benzoxazin-3-one
CID 14423586
4-[[3-(4-ethylpiperazin-4-ium-1-carbonyl)phenyl]methyl]-1,4-benzoxazin-3-one
CID 7237068
methyl 4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 17047028
2-(3-fluorophenyl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]acetohydrazide
CID 9237538
5-amino-4-[(3-bromophenyl)methyl]-1,4-benzoxazin-3-one
CID 84609544
6-amino-4-[(4-aminophenyl)methyl]-1,4-benzoxazin-3-one
CID 115212371
2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 82338795

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(aminomethyl)phenyl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[[3-(aminomethyl)phenyl]methyl]-1,4-benzoxazin-3-one (CID 18071020) is 4-[[3-(aminomethyl)phenyl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[[3-(aminomethyl)phenyl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[[3-(aminomethyl)phenyl]methyl]-1,4-benzoxazin-3-one is NCc1cccc(CN2C(=O)COc3ccccc32)c1.
What is the InChIKey of 4-[[3-(aminomethyl)phenyl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is PSGUYAGNIQTFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c17-9-12-4-3-5-13(8-12)10-18-14-6-1-2-7-15(14)20-11-16(18)19/h1-8H,9-11,17H2.
What are the key properties of 4-[[3-(aminomethyl)phenyl]methyl]-1,4-benzoxazin-3-one?
4-[[3-(aminomethyl)phenyl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 268.32 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(aminomethyl)phenyl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 18071020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).