methyl 3-[benzyl(methyl)amino]-4-nitrobenzoate

C16H16N2O4 — CID 133462537

IUPACmethyl 3-[benzyl(methyl)amino]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(N(C)Cc2ccccc2)c1
InChIInChI=1S/C16H16N2O4/c1-17(11-12-6-4-3-5-7-12)15-10-13(16(19)22-2)8-9-14(15)18(20)21/h3-10H,11H2,1-2H3
InChIKeyRPHDXNZSYUXYAV-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.02
Rot. Bonds5

About methyl 3-[benzyl(methyl)amino]-4-nitrobenzoate

methyl 3-[benzyl(methyl)amino]-4-nitrobenzoate (PubChem CID 133462537) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is methyl 3-[benzyl(methyl)amino]-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[benzyl(methyl)amino]-4-nitrobenzoate
PubChem CID133462537
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Namemethyl 3-[benzyl(methyl)amino]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(N(C)Cc2ccccc2)c1
InChIInChI=1S/C16H16N2O4/c1-17(11-12-6-4-3-5-7-12)15-10-13(16(19)22-2)8-9-14(15)18(20)21/h3-10H,11H2,1-2H3
InChIKeyRPHDXNZSYUXYAV-UHFFFAOYSA-N
XLogP3.02
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.02
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

4-[benzyl(methyl)amino]-3-nitrobenzamide
CID 4883612
3-[methyl(thiophen-3-ylmethyl)amino]-4-nitrobenzoic acid
CID 82783947
methyl 3-nitro-4-(2-phenylethoxy)benzoate
CID 51289560
methyl 4-[2-chloroethyl(methyl)amino]-3-nitrobenzoate
CID 13450227
methyl 2-[benzyl(methyl)amino]-5-nitrothiophene-3-carboxylate
CID 10859740
3-(N-methylanilino)-4-nitrobenzoic acid
CID 82784151
benzyl 4-(dimethylamino)-3-nitrobenzoate
CID 7257310
3-[3-methoxypropyl(methyl)amino]-4-nitrobenzoic acid
CID 82784437
methyl 4-[4-[benzyl(methyl)carbamoyl]-1,4-diazepan-1-yl]-3-nitrobenzoate
CID 102015915
N-benzyl-4-fluoro-N-methyl-2-nitroaniline
CID 146302250
3-[2,2-dimethylpropyl(methyl)amino]-4-nitrobenzoic acid
CID 82783893
3-[2-(dimethylamino)ethyl-methylamino]-4-nitrobenzoic acid
CID 82784235

Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzyl(methyl)amino]-4-nitrobenzoate?
The IUPAC name of methyl 3-[benzyl(methyl)amino]-4-nitrobenzoate (CID 133462537) is methyl 3-[benzyl(methyl)amino]-4-nitrobenzoate.
What is the SMILES notation for methyl 3-[benzyl(methyl)amino]-4-nitrobenzoate?
The canonical SMILES for methyl 3-[benzyl(methyl)amino]-4-nitrobenzoate is COC(=O)c1ccc([N+](=O)[O-])c(N(C)Cc2ccccc2)c1.
What is the InChIKey of methyl 3-[benzyl(methyl)amino]-4-nitrobenzoate?
The InChIKey is RPHDXNZSYUXYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-17(11-12-6-4-3-5-7-12)15-10-13(16(19)22-2)8-9-14(15)18(20)21/h3-10H,11H2,1-2H3.
What are the key properties of methyl 3-[benzyl(methyl)amino]-4-nitrobenzoate?
methyl 3-[benzyl(methyl)amino]-4-nitrobenzoate has a molecular weight of 300.31 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzyl(methyl)amino]-4-nitrobenzoate is sourced from PubChem (CID 133462537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).