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

C15H15N3O2 — CID 117041604

IUPAC6-amino-4-[4-(aminomethyl)phenyl]-1,4-benzoxazin-3-one
SMILESNCc1ccc(N2C(=O)COc3ccc(N)cc32)cc1
InChIInChI=1S/C15H15N3O2/c16-8-10-1-4-12(5-2-10)18-13-7-11(17)3-6-14(13)20-9-15(18)19/h1-7H,8-9,16-17H2
InChIKeyXIZZHINYRMAJBO-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.78
Rot. Bonds2

About 6-amino-4-[4-(aminomethyl)phenyl]-1,4-benzoxazin-3-one

6-amino-4-[4-(aminomethyl)phenyl]-1,4-benzoxazin-3-one (PubChem CID 117041604) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 6-amino-4-[4-(aminomethyl)phenyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-amino-4-[4-(aminomethyl)phenyl]-1,4-benzoxazin-3-one
PubChem CID117041604
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name6-amino-4-[4-(aminomethyl)phenyl]-1,4-benzoxazin-3-one
SMILESNCc1ccc(N2C(=O)COc3ccc(N)cc32)cc1
InChIInChI=1S/C15H15N3O2/c16-8-10-1-4-12(5-2-10)18-13-7-11(17)3-6-14(13)20-9-15(18)19/h1-7H,8-9,16-17H2
InChIKeyXIZZHINYRMAJBO-UHFFFAOYSA-N
XLogP1.78
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-amino-1-[4-(aminomethyl)phenyl]-3,4-dihydroquinolin-2-one
CID 117041603
6-amino-4-[(4-aminophenyl)methyl]-1,4-benzoxazin-3-one
CID 115212371
6-amino-4-(hydrazinylmethyl)-1,4-benzoxazin-3-one
CID 115260484
6-(aminomethyl)-4-(5-bromo-2-pyridinyl)-1,4-benzoxazin-3-one
CID 115146697
6-amino-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one
CID 60922931
6-amino-4-(2-hydroxyacetyl)-1,4-benzoxazin-3-one
CID 115139606
1-[4-(aminomethyl)phenyl]-3H-indol-2-one
CID 117030089
6-amino-4-[[1-(aminomethyl)cyclobutyl]methyl]-1,4-benzoxazin-3-one
CID 115245618
6-(aminomethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one
CID 117039962
6-amino-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-3-one
CID 14423588
6-amino-4-(2-amino-3-hydroxypropanoyl)-1,4-benzoxazin-3-one
CID 115179616
6-amino-4-heptyl-1,4-benzoxazin-3-one
CID 43479486

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[4-(aminomethyl)phenyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-amino-4-[4-(aminomethyl)phenyl]-1,4-benzoxazin-3-one (CID 117041604) is 6-amino-4-[4-(aminomethyl)phenyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-amino-4-[4-(aminomethyl)phenyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-amino-4-[4-(aminomethyl)phenyl]-1,4-benzoxazin-3-one is NCc1ccc(N2C(=O)COc3ccc(N)cc32)cc1.
What is the InChIKey of 6-amino-4-[4-(aminomethyl)phenyl]-1,4-benzoxazin-3-one?
The InChIKey is XIZZHINYRMAJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c16-8-10-1-4-12(5-2-10)18-13-7-11(17)3-6-14(13)20-9-15(18)19/h1-7H,8-9,16-17H2.
What are the key properties of 6-amino-4-[4-(aminomethyl)phenyl]-1,4-benzoxazin-3-one?
6-amino-4-[4-(aminomethyl)phenyl]-1,4-benzoxazin-3-one has a molecular weight of 269.30 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-[4-(aminomethyl)phenyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 117041604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).