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

C13H18N2O3 — CID 43272207

IUPAC1-[4-[methyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N(C)CC(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O3/c1-9(2)8-14(4)12-6-5-11(10(3)16)7-13(12)15(17)18/h5-7,9H,8H2,1-4H3
InChIKeySAZNAVMJKUWNNP-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.89
Rot. Bonds5

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

1-[4-[methyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone (PubChem CID 43272207) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-[4-[methyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[methyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone
PubChem CID43272207
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name1-[4-[methyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N(C)CC(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O3/c1-9(2)8-14(4)12-6-5-11(10(3)16)7-13(12)15(17)18/h5-7,9H,8H2,1-4H3
InChIKeySAZNAVMJKUWNNP-UHFFFAOYSA-N
XLogP2.89
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.89
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

1-[4-[ethyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone
CID 43247588
1-[4-[methyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanone
CID 115967648
1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanone
CID 61038514
1-[4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrophenyl]ethanone
CID 9113751
1-[4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-3-nitrophenyl]ethanone
CID 9338295
1-[4-[furan-3-ylmethyl(methyl)amino]-3-nitrophenyl]ethanone
CID 47357912
1-[4-[methyl(pyridin-2-ylmethyl)amino]-3-nitrophenyl]ethanone
CID 43565070
1-[4-[cycloheptyl(methyl)amino]-3-nitrophenyl]ethanone
CID 43614140
1-[4-[2-(4-chlorophenoxy)ethyl-methylamino]-3-nitrophenyl]ethanone
CID 9183786
1-[4-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-3-nitrophenyl]ethanone
CID 133315116
N'-hydroxy-4-[methyl(2-methylbutyl)amino]-3-nitrobenzenecarboximidamide
CID 76935374
1-[4-[(1-ethylpiperidin-4-yl)-methylamino]-3-nitrophenyl]ethanone
CID 133274063

Frequently Asked Questions

What is the IUPAC name of 1-[4-[methyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[methyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone (CID 43272207) is 1-[4-[methyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[methyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[methyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone is CC(=O)c1ccc(N(C)CC(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[methyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone?
The InChIKey is SAZNAVMJKUWNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9(2)8-14(4)12-6-5-11(10(3)16)7-13(12)15(17)18/h5-7,9H,8H2,1-4H3.
What are the key properties of 1-[4-[methyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone?
1-[4-[methyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone has a molecular weight of 250.30 g/mol, XLogP of 2.89, 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-methylpropyl)amino]-3-nitrophenyl]ethanone is sourced from PubChem (CID 43272207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).