N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitroaniline

C16H18N2O4 — CID 592096

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitroaniline
SMILESCOc1ccc(CCNc2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C16H18N2O4/c1-21-15-8-7-12(11-16(15)22-2)9-10-17-13-5-3-4-6-14(13)18(19)20/h3-8,11,17H,9-10H2,1-2H3
InChIKeyWTYHBBAKTOTGDL-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.27
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitroaniline

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitroaniline (PubChem CID 592096) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitroaniline.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitroaniline
PubChem CID592096
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitroaniline
SMILESCOc1ccc(CCNc2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C16H18N2O4/c1-21-15-8-7-12(11-16(15)22-2)9-10-17-13-5-3-4-6-14(13)18(19)20/h3-8,11,17H,9-10H2,1-2H3
InChIKeyWTYHBBAKTOTGDL-UHFFFAOYSA-N
XLogP3.27
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.27
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-(3,4-dimethoxyphenyl)ethyl]-2-nitroaniline?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitroaniline (CID 592096) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitroaniline.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitroaniline?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitroaniline is COc1ccc(CCNc2ccccc2[N+](=O)[O-])cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitroaniline?
The InChIKey is WTYHBBAKTOTGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-21-15-8-7-12(11-16(15)22-2)9-10-17-13-5-3-4-6-14(13)18(19)20/h3-8,11,17H,9-10H2,1-2H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitroaniline?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitroaniline has a molecular weight of 302.33 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitroaniline is sourced from PubChem (CID 592096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).