N-[(3-methoxyphenyl)methyl]-4-methyl-2-nitroaniline

C15H16N2O3 — CID 43718638

IUPACN-[(3-methoxyphenyl)methyl]-4-methyl-2-nitroaniline
SMILESCOc1cccc(CNc2ccc(C)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H16N2O3/c1-11-6-7-14(15(8-11)17(18)19)16-10-12-4-3-5-13(9-12)20-2/h3-9,16H,10H2,1-2H3
InChIKeyJDXMLYIHGAURCS-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.52
Rot. Bonds5

About N-[(3-methoxyphenyl)methyl]-4-methyl-2-nitroaniline

N-[(3-methoxyphenyl)methyl]-4-methyl-2-nitroaniline (PubChem CID 43718638) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-4-methyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-4-methyl-2-nitroaniline
PubChem CID43718638
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC NameN-[(3-methoxyphenyl)methyl]-4-methyl-2-nitroaniline
SMILESCOc1cccc(CNc2ccc(C)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H16N2O3/c1-11-6-7-14(15(8-11)17(18)19)16-10-12-4-3-5-13(9-12)20-2/h3-9,16H,10H2,1-2H3
InChIKeyJDXMLYIHGAURCS-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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Related Compounds

4-chloro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 9111194
4-[(3-methoxyphenyl)methylamino]-3-nitrobenzamide
CID 9111224
N-[(3-methoxyphenyl)methyl]-3-methyl-4-nitroaniline
CID 47264174
5-fluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 62377280
4-(azepan-1-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 9111209
4-bromo-N-[(3-methylphenyl)methyl]-2-nitroaniline
CID 24902963
2-iodo-N-[(3-methoxyphenyl)methyl]-4-nitroaniline
CID 66095737
3,5-difluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 115507748
N-[(3,4-difluorophenyl)methyl]-4-methoxy-2-nitroaniline
CID 43717849
2-fluoro-N-[(3-methoxyphenyl)methyl]-5-methylaniline
CID 28879448
N-[(4-chlorophenyl)methyl]-4-methyl-2-nitroaniline
CID 43349332
4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitroaniline
CID 79768135

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-4-methyl-2-nitroaniline?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-4-methyl-2-nitroaniline (CID 43718638) is N-[(3-methoxyphenyl)methyl]-4-methyl-2-nitroaniline.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-4-methyl-2-nitroaniline?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-4-methyl-2-nitroaniline is COc1cccc(CNc2ccc(C)cc2[N+](=O)[O-])c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-4-methyl-2-nitroaniline?
The InChIKey is JDXMLYIHGAURCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-11-6-7-14(15(8-11)17(18)19)16-10-12-4-3-5-13(9-12)20-2/h3-9,16H,10H2,1-2H3.
What are the key properties of N-[(3-methoxyphenyl)methyl]-4-methyl-2-nitroaniline?
N-[(3-methoxyphenyl)methyl]-4-methyl-2-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-[(3-methoxyphenyl)methyl]-4-methyl-2-nitroaniline is sourced from PubChem (CID 43718638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).