N-[[2-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline

C20H18N2O3 — CID 126118215

IUPACN-[[2-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
SMILESO=[N+]([O-])c1ccc(COc2ccccc2CNc2ccccc2)cc1
InChIInChI=1S/C20H18N2O3/c23-22(24)19-12-10-16(11-13-19)15-25-20-9-5-4-6-17(20)14-21-18-7-2-1-3-8-18/h1-13,21H,14-15H2
InChIKeyDSKAVMRABCDDGZ-UHFFFAOYSA-N
MW334.38 g/mol
LogP4.79
Rot. Bonds7

About N-[[2-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline

N-[[2-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline (PubChem CID 126118215) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is N-[[2-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline.

Molecular Properties

Compound NameN-[[2-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
PubChem CID126118215
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC NameN-[[2-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
SMILESO=[N+]([O-])c1ccc(COc2ccccc2CNc2ccccc2)cc1
InChIInChI=1S/C20H18N2O3/c23-22(24)19-12-10-16(11-13-19)15-25-20-9-5-4-6-17(20)14-21-18-7-2-1-3-8-18/h1-13,21H,14-15H2
InChIKeyDSKAVMRABCDDGZ-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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Related Compounds

N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4717790
4-[[2-(anilinomethyl)phenoxy]methyl]benzoic acid
CID 126125704
1-bromo-2-[(4-nitrophenyl)methoxy]benzene
CID 24703938
N'-(2-chloro-4-nitrophenyl)-N-[(2-phenylmethoxyphenyl)methyl]ethane-1,2-diamine
CID 4717643
N-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126119182
N-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4717839
3-[(4-nitrophenyl)methoxy]benzene-1,2-diol
CID 139940676
N'-(2-chloro-4-nitrophenyl)-N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]ethane-1,2-diamine
CID 4717644
N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4717777
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4724403
N-[[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126125870

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline?
The IUPAC name of N-[[2-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline (CID 126118215) is N-[[2-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline.
What is the SMILES notation for N-[[2-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline?
The canonical SMILES for N-[[2-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline is O=[N+]([O-])c1ccc(COc2ccccc2CNc2ccccc2)cc1.
What is the InChIKey of N-[[2-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline?
The InChIKey is DSKAVMRABCDDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c23-22(24)19-12-10-16(11-13-19)15-25-20-9-5-4-6-17(20)14-21-18-7-2-1-3-8-18/h1-13,21H,14-15H2.
What are the key properties of N-[[2-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline?
N-[[2-[(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-[[2-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline is sourced from PubChem (CID 126118215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).