N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline

C16H18N2O4 — CID 2852237

IUPACN-[(2,5-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline
SMILESCOc1ccc(OC)c(CNc2ccc([N+](=O)[O-])cc2C)c1
InChIInChI=1S/C16H18N2O4/c1-11-8-13(18(19)20)4-6-15(11)17-10-12-9-14(21-2)5-7-16(12)22-3/h4-9,17H,10H2,1-3H3
InChIKeyQITGCGNZEURVBM-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.53
Rot. Bonds6

About N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline

N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline (PubChem CID 2852237) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline
PubChem CID2852237
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC NameN-[(2,5-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline
SMILESCOc1ccc(OC)c(CNc2ccc([N+](=O)[O-])cc2C)c1
InChIInChI=1S/C16H18N2O4/c1-11-8-13(18(19)20)4-6-15(11)17-10-12-9-14(21-2)5-7-16(12)22-3/h4-9,17H,10H2,1-3H3
InChIKeyQITGCGNZEURVBM-UHFFFAOYSA-N
XLogP3.53
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.53
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline?
The IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline (CID 2852237) is N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline is COc1ccc(OC)c(CNc2ccc([N+](=O)[O-])cc2C)c1.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline?
The InChIKey is QITGCGNZEURVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-11-8-13(18(19)20)4-6-15(11)17-10-12-9-14(21-2)5-7-16(12)22-3/h4-9,17H,10H2,1-3H3.
What are the key properties of N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline?
N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline has a molecular weight of 302.33 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline is sourced from PubChem (CID 2852237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).