1-[2-amino-3-ethanimidoyl-5-(3-methylphenyl)phenyl]ethanone

C17H18N2O — CID 146539582

IUPAC1-[2-amino-3-ethanimidoyl-5-(3-methylphenyl)phenyl]ethanone
SMILES[H]/N=C(\C)c1cc(-c2cccc(C)c2)cc(C(C)=O)c1N
InChIInChI=1S/C17H18N2O/c1-10-5-4-6-13(7-10)14-8-15(11(2)18)17(19)16(9-14)12(3)20/h4-9,18H,19H2,1-3H3/b18-11+
InChIKeyIKWYJCJQRTXDHB-WOJGMQOQSA-N
MW266.34 g/mol
LogP3.83
Rot. Bonds3

About 1-[2-amino-3-ethanimidoyl-5-(3-methylphenyl)phenyl]ethanone

1-[2-amino-3-ethanimidoyl-5-(3-methylphenyl)phenyl]ethanone (PubChem CID 146539582) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-[2-amino-3-ethanimidoyl-5-(3-methylphenyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-3-ethanimidoyl-5-(3-methylphenyl)phenyl]ethanone
PubChem CID146539582
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name1-[2-amino-3-ethanimidoyl-5-(3-methylphenyl)phenyl]ethanone
SMILES[H]/N=C(\C)c1cc(-c2cccc(C)c2)cc(C(C)=O)c1N
InChIInChI=1S/C17H18N2O/c1-10-5-4-6-13(7-10)14-8-15(11(2)18)17(19)16(9-14)12(3)20/h4-9,18H,19H2,1-3H3/b18-11+
InChIKeyIKWYJCJQRTXDHB-WOJGMQOQSA-N
XLogP3.83
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-3-ethanimidoyl-5-(3-methylphenyl)phenyl]ethanone?
The IUPAC name of 1-[2-amino-3-ethanimidoyl-5-(3-methylphenyl)phenyl]ethanone (CID 146539582) is 1-[2-amino-3-ethanimidoyl-5-(3-methylphenyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-3-ethanimidoyl-5-(3-methylphenyl)phenyl]ethanone?
The canonical SMILES for 1-[2-amino-3-ethanimidoyl-5-(3-methylphenyl)phenyl]ethanone is [H]/N=C(\C)c1cc(-c2cccc(C)c2)cc(C(C)=O)c1N.
What is the InChIKey of 1-[2-amino-3-ethanimidoyl-5-(3-methylphenyl)phenyl]ethanone?
The InChIKey is IKWYJCJQRTXDHB-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H18N2O/c1-10-5-4-6-13(7-10)14-8-15(11(2)18)17(19)16(9-14)12(3)20/h4-9,18H,19H2,1-3H3/b18-11+.
What are the key properties of 1-[2-amino-3-ethanimidoyl-5-(3-methylphenyl)phenyl]ethanone?
1-[2-amino-3-ethanimidoyl-5-(3-methylphenyl)phenyl]ethanone has a molecular weight of 266.34 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-3-ethanimidoyl-5-(3-methylphenyl)phenyl]ethanone is sourced from PubChem (CID 146539582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).