N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylaniline

C22H22N2O4 — CID 126128630

IUPACN-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylaniline
SMILESCOc1cc(CNc2cccc(C)c2)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H22N2O4/c1-16-4-3-5-19(12-16)23-14-18-8-11-21(22(13-18)27-2)28-15-17-6-9-20(10-7-17)24(25)26/h3-13,23H,14-15H2,1-2H3
InChIKeyXUYFDVPAZXQWFB-UHFFFAOYSA-N
MW378.43 g/mol
LogP5.10
Rot. Bonds8

About N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylaniline

N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylaniline (PubChem CID 126128630) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylaniline.

Molecular Properties

Compound NameN-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylaniline
PubChem CID126128630
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC NameN-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylaniline
SMILESCOc1cc(CNc2cccc(C)c2)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H22N2O4/c1-16-4-3-5-19(12-16)23-14-18-8-11-21(22(13-18)27-2)28-15-17-6-9-20(10-7-17)24(25)26/h3-13,23H,14-15H2,1-2H3
InChIKeyXUYFDVPAZXQWFB-UHFFFAOYSA-N
XLogP5.10
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.43
LogP ≤ 55.10
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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Related Compounds

N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2,4-dimethylaniline
CID 126141319
4-ethoxy-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126121890
N-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylaniline
CID 126116419
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methylaniline
CID 28609770
N-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
CID 126134530
N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-3-methylaniline
CID 39422766
N-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
CID 126125583
3,4-dimethoxy-N-[(3-nitrophenyl)methyl]aniline
CID 28575174
N-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
CID 126116072
1-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-N-methylmethanamine;hydrochloride
CID 17293869
N-[(E)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 133171038
1-(2,6-dichlorophenyl)-N-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]methanamine
CID 19059946

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylaniline?
The IUPAC name of N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylaniline (CID 126128630) is N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylaniline.
What is the SMILES notation for N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylaniline?
The canonical SMILES for N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylaniline is COc1cc(CNc2cccc(C)c2)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylaniline?
The InChIKey is XUYFDVPAZXQWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-16-4-3-5-19(12-16)23-14-18-8-11-21(22(13-18)27-2)28-15-17-6-9-20(10-7-17)24(25)26/h3-13,23H,14-15H2,1-2H3.
What are the key properties of N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylaniline?
N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylaniline has a molecular weight of 378.43 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylaniline is sourced from PubChem (CID 126128630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).