1-[4-[methyl(pyridin-2-ylmethyl)amino]-2-nitrophenyl]ethanone

C15H15N3O3 — CID 104529552

IUPAC1-[4-[methyl(pyridin-2-ylmethyl)amino]-2-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N(C)Cc2ccccn2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O3/c1-11(19)14-7-6-13(9-15(14)18(20)21)17(2)10-12-5-3-4-8-16-12/h3-9H,10H2,1-2H3
InChIKeyZOBBTVXNKCBNCX-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.83
Rot. Bonds5

About 1-[4-[methyl(pyridin-2-ylmethyl)amino]-2-nitrophenyl]ethanone

1-[4-[methyl(pyridin-2-ylmethyl)amino]-2-nitrophenyl]ethanone (PubChem CID 104529552) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 1-[4-[methyl(pyridin-2-ylmethyl)amino]-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[methyl(pyridin-2-ylmethyl)amino]-2-nitrophenyl]ethanone
PubChem CID104529552
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name1-[4-[methyl(pyridin-2-ylmethyl)amino]-2-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N(C)Cc2ccccn2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O3/c1-11(19)14-7-6-13(9-15(14)18(20)21)17(2)10-12-5-3-4-8-16-12/h3-9H,10H2,1-2H3
InChIKeyZOBBTVXNKCBNCX-UHFFFAOYSA-N
XLogP2.83
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-amino-4-[methyl(pyridin-2-ylmethyl)amino]phenyl]ethanone
CID 104528407
1-[4-[methyl(pyridin-2-ylmethyl)amino]-3-nitrophenyl]ethanone
CID 43565070
1-[4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-nitrophenyl]ethanone
CID 104529580
1-[4-[methyl(pentyl)amino]-2-nitrophenyl]ethanone
CID 104529539
1-[4-(diethylamino)-2-nitrophenyl]ethanone
CID 46769566
1-[4-[3-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone
CID 104529655
(1R)-1-[4-[methyl(pyridin-2-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 63370919
1-[5-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-2-nitrophenyl]ethanone
CID 104613603
1-[5-[methyl(pyridin-2-ylmethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 115964376
4-[methyl(pyridin-2-ylmethyl)amino]pyridine-2-carboxamide
CID 171327108
1-(2-nitro-4-pyrimidin-2-ylsulfanylphenyl)ethanone
CID 113423395
1-[4-[ethyl(2-hydroxyethyl)amino]-2-nitrophenyl]ethanone
CID 104529568

Frequently Asked Questions

What is the IUPAC name of 1-[4-[methyl(pyridin-2-ylmethyl)amino]-2-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[methyl(pyridin-2-ylmethyl)amino]-2-nitrophenyl]ethanone (CID 104529552) is 1-[4-[methyl(pyridin-2-ylmethyl)amino]-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[methyl(pyridin-2-ylmethyl)amino]-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[methyl(pyridin-2-ylmethyl)amino]-2-nitrophenyl]ethanone is CC(=O)c1ccc(N(C)Cc2ccccn2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-[methyl(pyridin-2-ylmethyl)amino]-2-nitrophenyl]ethanone?
The InChIKey is ZOBBTVXNKCBNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-11(19)14-7-6-13(9-15(14)18(20)21)17(2)10-12-5-3-4-8-16-12/h3-9H,10H2,1-2H3.
What are the key properties of 1-[4-[methyl(pyridin-2-ylmethyl)amino]-2-nitrophenyl]ethanone?
1-[4-[methyl(pyridin-2-ylmethyl)amino]-2-nitrophenyl]ethanone has a molecular weight of 285.30 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[methyl(pyridin-2-ylmethyl)amino]-2-nitrophenyl]ethanone is sourced from PubChem (CID 104529552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).