[3-(dimethylamino)-4-methylphenyl] acetate;1-(4-methyl-3-nitrophenyl)ethanone

C20H24N2O5 — CID 54025741

IUPAC[3-(dimethylamino)-4-methylphenyl] acetate;1-(4-methyl-3-nitrophenyl)ethanone
SMILESCC(=O)Oc1ccc(C)c(N(C)C)c1.CC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15NO2.C9H9NO3/c1-8-5-6-10(14-9(2)13)7-11(8)12(3)4;1-6-3-4-8(7(2)11)5-9(6)10(12)13/h5-7H,1-4H3;3-5H,1-2H3
InChIKeyLCASGDCUVWOHGP-UHFFFAOYSA-N
MW372.42 g/mol
LogP4.09
Rot. Bonds4

About [3-(dimethylamino)-4-methylphenyl] acetate;1-(4-methyl-3-nitrophenyl)ethanone

[3-(dimethylamino)-4-methylphenyl] acetate;1-(4-methyl-3-nitrophenyl)ethanone (PubChem CID 54025741) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is [3-(dimethylamino)-4-methylphenyl] acetate;1-(4-methyl-3-nitrophenyl)ethanone.

Molecular Properties

Compound Name[3-(dimethylamino)-4-methylphenyl] acetate;1-(4-methyl-3-nitrophenyl)ethanone
PubChem CID54025741
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name[3-(dimethylamino)-4-methylphenyl] acetate;1-(4-methyl-3-nitrophenyl)ethanone
SMILESCC(=O)Oc1ccc(C)c(N(C)C)c1.CC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15NO2.C9H9NO3/c1-8-5-6-10(14-9(2)13)7-11(8)12(3)4;1-6-3-4-8(7(2)11)5-9(6)10(12)13/h5-7H,1-4H3;3-5H,1-2H3
InChIKeyLCASGDCUVWOHGP-UHFFFAOYSA-N
XLogP4.09
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-acetyl-2-bromophenyl) 4-methyl-3-nitrobenzoate
CID 4249420
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
[3-(dimethylamino)-4-methylphenyl] N,N-dimethylcarbamate
CID 23621926
1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanone
CID 9213139
1-[4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrophenyl]ethanone
CID 9113751
ethane;4-methyl-3-nitrobenzamide
CID 143806264
1-methyl-2-nitro-4-propan-2-yloxybenzene
CID 68969048
1-(4-methyl-3-nitrophenyl)butane-1,3-dione
CID 43114764
N,N-dimethyl-2-nitro-5-(3,4,5-trimethylphenoxy)aniline
CID 21137771
1-(4-methyl-3-nitrophenyl)propan-1-one
CID 23244249
[4-(4-acetyloxy-2-nitrophenoxy)phenyl] acetate
CID 141129128
1-[4-[2-(4-chlorophenoxy)ethyl-methylamino]-3-nitrophenyl]ethanone
CID 9183786

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)-4-methylphenyl] acetate;1-(4-methyl-3-nitrophenyl)ethanone?
The IUPAC name of [3-(dimethylamino)-4-methylphenyl] acetate;1-(4-methyl-3-nitrophenyl)ethanone (CID 54025741) is [3-(dimethylamino)-4-methylphenyl] acetate;1-(4-methyl-3-nitrophenyl)ethanone.
What is the SMILES notation for [3-(dimethylamino)-4-methylphenyl] acetate;1-(4-methyl-3-nitrophenyl)ethanone?
The canonical SMILES for [3-(dimethylamino)-4-methylphenyl] acetate;1-(4-methyl-3-nitrophenyl)ethanone is CC(=O)Oc1ccc(C)c(N(C)C)c1.CC(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of [3-(dimethylamino)-4-methylphenyl] acetate;1-(4-methyl-3-nitrophenyl)ethanone?
The InChIKey is LCASGDCUVWOHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2.C9H9NO3/c1-8-5-6-10(14-9(2)13)7-11(8)12(3)4;1-6-3-4-8(7(2)11)5-9(6)10(12)13/h5-7H,1-4H3;3-5H,1-2H3.
What are the key properties of [3-(dimethylamino)-4-methylphenyl] acetate;1-(4-methyl-3-nitrophenyl)ethanone?
[3-(dimethylamino)-4-methylphenyl] acetate;1-(4-methyl-3-nitrophenyl)ethanone has a molecular weight of 372.42 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)-4-methylphenyl] acetate;1-(4-methyl-3-nitrophenyl)ethanone is sourced from PubChem (CID 54025741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).