4-[[4-(aminomethyl)-2-methylphenyl]methyl]-1,4-benzoxazin-3-one

C17H18N2O2 — CID 114479061

IUPAC4-[[4-(aminomethyl)-2-methylphenyl]methyl]-1,4-benzoxazin-3-one
SMILESCc1cc(CN)ccc1CN1C(=O)COc2ccccc21
InChIInChI=1S/C17H18N2O2/c1-12-8-13(9-18)6-7-14(12)10-19-15-4-2-3-5-16(15)21-11-17(19)20/h2-8H,9-11,18H2,1H3
InChIKeyZFFJKVNYKDOFDC-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.38
Rot. Bonds3

About 4-[[4-(aminomethyl)-2-methylphenyl]methyl]-1,4-benzoxazin-3-one

4-[[4-(aminomethyl)-2-methylphenyl]methyl]-1,4-benzoxazin-3-one (PubChem CID 114479061) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[[4-(aminomethyl)-2-methylphenyl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[[4-(aminomethyl)-2-methylphenyl]methyl]-1,4-benzoxazin-3-one
PubChem CID114479061
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name4-[[4-(aminomethyl)-2-methylphenyl]methyl]-1,4-benzoxazin-3-one
SMILESCc1cc(CN)ccc1CN1C(=O)COc2ccccc21
InChIInChI=1S/C17H18N2O2/c1-12-8-13(9-18)6-7-14(12)10-19-15-4-2-3-5-16(15)21-11-17(19)20/h2-8H,9-11,18H2,1H3
InChIKeyZFFJKVNYKDOFDC-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-(aminomethyl)phenyl]methyl]-1,4-benzoxazin-3-one
CID 18071020
3-methyl-4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile
CID 114481318
4-[(4-methoxyphenyl)methyl]-1,4-benzoxazin-3-one
CID 1431724
6-iodo-4-[(2-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 79784983
1-[[4-(aminomethyl)-2-methylphenyl]methyl]-4,4-dimethylpiperidine-2,6-dione
CID 114479109
4-(pyridin-2-ylmethyl)-1,4-benzoxazin-3-one
CID 14423586
4-[2-(2-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 62024634
methyl 4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 17047028
4-(thiophen-3-ylmethyl)-1,4-benzoxazin-3-one
CID 54161143
4-(3-amino-2,2-dimethylpropyl)-6-(aminomethyl)-1,4-benzoxazin-3-one
CID 115200043
7-(aminomethyl)-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 82338823
2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 82338795

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(aminomethyl)-2-methylphenyl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[[4-(aminomethyl)-2-methylphenyl]methyl]-1,4-benzoxazin-3-one (CID 114479061) is 4-[[4-(aminomethyl)-2-methylphenyl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[[4-(aminomethyl)-2-methylphenyl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[[4-(aminomethyl)-2-methylphenyl]methyl]-1,4-benzoxazin-3-one is Cc1cc(CN)ccc1CN1C(=O)COc2ccccc21.
What is the InChIKey of 4-[[4-(aminomethyl)-2-methylphenyl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is ZFFJKVNYKDOFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-12-8-13(9-18)6-7-14(12)10-19-15-4-2-3-5-16(15)21-11-17(19)20/h2-8H,9-11,18H2,1H3.
What are the key properties of 4-[[4-(aminomethyl)-2-methylphenyl]methyl]-1,4-benzoxazin-3-one?
4-[[4-(aminomethyl)-2-methylphenyl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 282.34 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(aminomethyl)-2-methylphenyl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 114479061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).