N-benzyl-2-methyl-4-nitroaniline

C14H14N2O2 — CID 2851650

IUPACN-benzyl-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])ccc1NCc1ccccc1
InChIInChI=1S/C14H14N2O2/c1-11-9-13(16(17)18)7-8-14(11)15-10-12-5-3-2-4-6-12/h2-9,15H,10H2,1H3
InChIKeyWPJTZCLHFWRBBC-UHFFFAOYSA-N
MW242.28 g/mol
LogP3.52
Rot. Bonds4

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

N-benzyl-2-methyl-4-nitroaniline (PubChem CID 2851650) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is N-benzyl-2-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-benzyl-2-methyl-4-nitroaniline
PubChem CID2851650
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC NameN-benzyl-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])ccc1NCc1ccccc1
InChIInChI=1S/C14H14N2O2/c1-11-9-13(16(17)18)7-8-14(11)15-10-12-5-3-2-4-6-12/h2-9,15H,10H2,1H3
InChIKeyWPJTZCLHFWRBBC-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

N-[[4-(aminomethyl)phenyl]methyl]-2-methyl-4-nitroaniline
CID 81089838
N-[(4-bromophenyl)methyl]-2-methyl-4-nitroaniline
CID 2850055
N-[(3-chlorophenyl)methyl]-2-methyl-4-nitroaniline
CID 43425365
3-[(2-methyl-4-nitroanilino)methyl]benzoic acid
CID 60893708
2-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-nitroaniline
CID 2850630
N-[(3,5-dichlorophenyl)methyl]-2-methyl-4-nitroaniline
CID 60789804
N-benzyl-3-methyl-5-nitropyridin-2-amine
CID 58926720
2-methyl-4-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
CID 71894202
N-benzyl-4,5-dimethyl-2-nitroaniline
CID 15256881
N-benzyl-4-nitro-2-(1,2,4-triazol-4-yl)aniline
CID 91678997
[1-[(2-methyl-4-nitroanilino)methyl]cyclopropyl]methanol
CID 79479093
2-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-nitroaniline
CID 60720638

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-methyl-4-nitroaniline?
The IUPAC name of N-benzyl-2-methyl-4-nitroaniline (CID 2851650) is N-benzyl-2-methyl-4-nitroaniline.
What is the SMILES notation for N-benzyl-2-methyl-4-nitroaniline?
The canonical SMILES for N-benzyl-2-methyl-4-nitroaniline is Cc1cc([N+](=O)[O-])ccc1NCc1ccccc1.
What is the InChIKey of N-benzyl-2-methyl-4-nitroaniline?
The InChIKey is WPJTZCLHFWRBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-11-9-13(16(17)18)7-8-14(11)15-10-12-5-3-2-4-6-12/h2-9,15H,10H2,1H3.
What are the key properties of N-benzyl-2-methyl-4-nitroaniline?
N-benzyl-2-methyl-4-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-2-methyl-4-nitroaniline is sourced from PubChem (CID 2851650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).