N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline

C20H18N2O3 — CID 975892

IUPACN-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
SMILESO=[N+]([O-])c1ccc(COc2ccc(CNc3ccccc3)cc2)cc1
InChIInChI=1S/C20H18N2O3/c23-22(24)19-10-6-17(7-11-19)15-25-20-12-8-16(9-13-20)14-21-18-4-2-1-3-5-18/h1-13,21H,14-15H2
InChIKeyXMQWHVOXNYVVEE-UHFFFAOYSA-N
MW334.38 g/mol
LogP4.79
Rot. Bonds7

About N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline

N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline (PubChem CID 975892) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline.

Molecular Properties

Compound NameN-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
PubChem CID975892
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC NameN-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
SMILESO=[N+]([O-])c1ccc(COc2ccc(CNc3ccccc3)cc2)cc1
InChIInChI=1S/C20H18N2O3/c23-22(24)19-10-6-17(7-11-19)15-25-20-12-8-16(9-13-20)14-21-18-4-2-1-3-5-18/h1-13,21H,14-15H2
InChIKeyXMQWHVOXNYVVEE-UHFFFAOYSA-N
XLogP4.79
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 54.79
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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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline?
The IUPAC name of N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline (CID 975892) is N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline.
What is the SMILES notation for N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline?
The canonical SMILES for N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline is O=[N+]([O-])c1ccc(COc2ccc(CNc3ccccc3)cc2)cc1.
What is the InChIKey of N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline?
The InChIKey is XMQWHVOXNYVVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c23-22(24)19-10-6-17(7-11-19)15-25-20-12-8-16(9-13-20)14-21-18-4-2-1-3-5-18/h1-13,21H,14-15H2.
What are the key properties of N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline?
N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline has a molecular weight of 334.38 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline is sourced from PubChem (CID 975892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).