1-[4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrophenyl]ethanone

C17H18N2O3 — CID 9113751

IUPAC1-[4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N(C)Cc2ccccc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O3/c1-12-6-4-5-7-15(12)11-18(3)16-9-8-14(13(2)20)10-17(16)19(21)22/h4-10H,11H2,1-3H3
InChIKeyHNOOCMQCBZQSBZ-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.74
Rot. Bonds5

About 1-[4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrophenyl]ethanone

1-[4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrophenyl]ethanone (PubChem CID 9113751) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 1-[4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrophenyl]ethanone
PubChem CID9113751
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name1-[4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N(C)Cc2ccccc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O3/c1-12-6-4-5-7-15(12)11-18(3)16-9-8-14(13(2)20)10-17(16)19(21)22/h4-10H,11H2,1-3H3
InChIKeyHNOOCMQCBZQSBZ-UHFFFAOYSA-N
XLogP3.74
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

N-methyl-N-[(2-methylphenyl)methyl]-4-methylsulfonyl-2-nitroaniline
CID 9113750
1-[4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-3-nitrophenyl]ethanone
CID 9338295
1-[4-[methyl(pyridin-2-ylmethyl)amino]-3-nitrophenyl]ethanone
CID 43565070
4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrobenzonitrile
CID 16960033
1-[4-[methyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone
CID 43272207
1-[4-[methyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanone
CID 115967648
1-[4-[furan-3-ylmethyl(methyl)amino]-3-nitrophenyl]ethanone
CID 47357912
1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanone
CID 61038514
4-[benzyl(methyl)amino]-3-nitrobenzamide
CID 4883612
N-[(2-fluoro-3-nitrophenyl)methyl]-N,2,4-trimethylaniline
CID 107348277
4-bromo-N-[(2-bromophenyl)methyl]-N-methyl-2-nitroaniline
CID 63462025
4-[methyl(pyridin-4-ylmethyl)amino]-3-nitrobenzoic acid
CID 43420429

Frequently Asked Questions

What is the IUPAC name of 1-[4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrophenyl]ethanone (CID 9113751) is 1-[4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrophenyl]ethanone is CC(=O)c1ccc(N(C)Cc2ccccc2C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrophenyl]ethanone?
The InChIKey is HNOOCMQCBZQSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-12-6-4-5-7-15(12)11-18(3)16-9-8-14(13(2)20)10-17(16)19(21)22/h4-10H,11H2,1-3H3.
What are the key properties of 1-[4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrophenyl]ethanone?
1-[4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrophenyl]ethanone has a molecular weight of 298.34 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrophenyl]ethanone is sourced from PubChem (CID 9113751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).