N-[(2-methoxyphenyl)methyl]-2-methyl-4-nitroaniline

C15H16N2O3 — CID 2850014

IUPACN-[(2-methoxyphenyl)methyl]-2-methyl-4-nitroaniline
SMILESCOc1ccccc1CNc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C15H16N2O3/c1-11-9-13(17(18)19)7-8-14(11)16-10-12-5-3-4-6-15(12)20-2/h3-9,16H,10H2,1-2H3
InChIKeyFRUVMUVSFMLXIO-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.52
Rot. Bonds5

About N-[(2-methoxyphenyl)methyl]-2-methyl-4-nitroaniline

N-[(2-methoxyphenyl)methyl]-2-methyl-4-nitroaniline (PubChem CID 2850014) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-2-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-2-methyl-4-nitroaniline
PubChem CID2850014
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC NameN-[(2-methoxyphenyl)methyl]-2-methyl-4-nitroaniline
SMILESCOc1ccccc1CNc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C15H16N2O3/c1-11-9-13(17(18)19)7-8-14(11)16-10-12-5-3-4-6-15(12)20-2/h3-9,16H,10H2,1-2H3
InChIKeyFRUVMUVSFMLXIO-UHFFFAOYSA-N
XLogP3.52
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.52
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-2-methyl-4-nitroaniline?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-2-methyl-4-nitroaniline (CID 2850014) is N-[(2-methoxyphenyl)methyl]-2-methyl-4-nitroaniline.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-2-methyl-4-nitroaniline?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-2-methyl-4-nitroaniline is COc1ccccc1CNc1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-2-methyl-4-nitroaniline?
The InChIKey is FRUVMUVSFMLXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-11-9-13(17(18)19)7-8-14(11)16-10-12-5-3-4-6-15(12)20-2/h3-9,16H,10H2,1-2H3.
What are the key properties of N-[(2-methoxyphenyl)methyl]-2-methyl-4-nitroaniline?
N-[(2-methoxyphenyl)methyl]-2-methyl-4-nitroaniline has a molecular weight of 272.30 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-2-methyl-4-nitroaniline is sourced from PubChem (CID 2850014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).