N-benzyl-4-methyl-2-nitroaniline

C14H14N2O2 — CID 15256882

IUPACN-benzyl-4-methyl-2-nitroaniline
SMILESCc1ccc(NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O2/c1-11-7-8-13(14(9-11)16(17)18)15-10-12-5-3-2-4-6-12/h2-9,15H,10H2,1H3
InChIKeyMDBQOGKTFGXBCE-UHFFFAOYSA-N
MW242.28 g/mol
LogP3.52
Rot. Bonds4

About N-benzyl-4-methyl-2-nitroaniline

N-benzyl-4-methyl-2-nitroaniline (PubChem CID 15256882) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is N-benzyl-4-methyl-2-nitroaniline.

Molecular Properties

Compound NameN-benzyl-4-methyl-2-nitroaniline
PubChem CID15256882
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC NameN-benzyl-4-methyl-2-nitroaniline
SMILESCc1ccc(NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O2/c1-11-7-8-13(14(9-11)16(17)18)15-10-12-5-3-2-4-6-12/h2-9,15H,10H2,1H3
InChIKeyMDBQOGKTFGXBCE-UHFFFAOYSA-N
XLogP3.52
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-methyl-2-nitroaniline?
The IUPAC name of N-benzyl-4-methyl-2-nitroaniline (CID 15256882) is N-benzyl-4-methyl-2-nitroaniline.
What is the SMILES notation for N-benzyl-4-methyl-2-nitroaniline?
The canonical SMILES for N-benzyl-4-methyl-2-nitroaniline is Cc1ccc(NCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-benzyl-4-methyl-2-nitroaniline?
The InChIKey is MDBQOGKTFGXBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-11-7-8-13(14(9-11)16(17)18)15-10-12-5-3-2-4-6-12/h2-9,15H,10H2,1H3.
What are the key properties of N-benzyl-4-methyl-2-nitroaniline?
N-benzyl-4-methyl-2-nitroaniline has a molecular weight of 242.28 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-methyl-2-nitroaniline is sourced from PubChem (CID 15256882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).