5-benzyl-4-methoxy-2-nitroaniline

C14H14N2O3 — CID 59627197

IUPAC5-benzyl-4-methoxy-2-nitroaniline
SMILESCOc1cc([N+](=O)[O-])c(N)cc1Cc1ccccc1
InChIInChI=1S/C14H14N2O3/c1-19-14-9-13(16(17)18)12(15)8-11(14)7-10-5-3-2-4-6-10/h2-6,8-9H,7,15H2,1H3
InChIKeyYZBMKJBWFWHBIZ-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.78
Rot. Bonds4

About 5-benzyl-4-methoxy-2-nitroaniline

5-benzyl-4-methoxy-2-nitroaniline (PubChem CID 59627197) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 5-benzyl-4-methoxy-2-nitroaniline.

Molecular Properties

Compound Name5-benzyl-4-methoxy-2-nitroaniline
PubChem CID59627197
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name5-benzyl-4-methoxy-2-nitroaniline
SMILESCOc1cc([N+](=O)[O-])c(N)cc1Cc1ccccc1
InChIInChI=1S/C14H14N2O3/c1-19-14-9-13(16(17)18)12(15)8-11(14)7-10-5-3-2-4-6-10/h2-6,8-9H,7,15H2,1H3
InChIKeyYZBMKJBWFWHBIZ-UHFFFAOYSA-N
XLogP2.78
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-(3-benzyl-4-methoxyphenyl)-3-nitrobenzamide
CID 42372191
5-benzyl-2-nitroaniline
CID 166873369
5-methoxy-2-nitro-4-phenyldiazenylaniline
CID 21393323
4-benzyl-3-methoxyaniline
CID 22599955
[2-[(2,5-dimethoxy-4-nitrophenyl)methyl]phenyl] carbamate
CID 151877722
1-benzyl-4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine
CID 1376883
5-methoxy-2-[2-(2-methylphenoxy)ethoxy]-4-nitroaniline
CID 71849874
1-(4,5-dimethoxy-2-nitrophenyl)-2-phenylethanol
CID 44630810
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-2-phenylethanol
CID 7172148
1-benzyl-4-bromo-2,5-dimethoxybenzene
CID 90014270
[2-[benzyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2530827
(2R)-1-(4-benzyl-2,5-dimethoxyphenyl)propan-2-amine
CID 69398998

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-methoxy-2-nitroaniline?
The IUPAC name of 5-benzyl-4-methoxy-2-nitroaniline (CID 59627197) is 5-benzyl-4-methoxy-2-nitroaniline.
What is the SMILES notation for 5-benzyl-4-methoxy-2-nitroaniline?
The canonical SMILES for 5-benzyl-4-methoxy-2-nitroaniline is COc1cc([N+](=O)[O-])c(N)cc1Cc1ccccc1.
What is the InChIKey of 5-benzyl-4-methoxy-2-nitroaniline?
The InChIKey is YZBMKJBWFWHBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-19-14-9-13(16(17)18)12(15)8-11(14)7-10-5-3-2-4-6-10/h2-6,8-9H,7,15H2,1H3.
What are the key properties of 5-benzyl-4-methoxy-2-nitroaniline?
5-benzyl-4-methoxy-2-nitroaniline has a molecular weight of 258.28 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-methoxy-2-nitroaniline is sourced from PubChem (CID 59627197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).