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

C20H16BrClN2O3 — CID 126184947

IUPACN-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-chloroaniline
SMILESO=[N+]([O-])c1ccc(COc2ccc(CNc3ccc(Cl)cc3)cc2Br)cc1
InChIInChI=1S/C20H16BrClN2O3/c21-19-11-15(12-23-17-6-4-16(22)5-7-17)3-10-20(19)27-13-14-1-8-18(9-2-14)24(25)26/h1-11,23H,12-13H2
InChIKeyNSAKKKZFSWLYNC-UHFFFAOYSA-N
MW447.72 g/mol
LogP6.20
Rot. Bonds7

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

N-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-chloroaniline (PubChem CID 126184947) has the molecular formula C20H16BrClN2O3 and a molecular weight of 447.72 g/mol. Its IUPAC name is N-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-chloroaniline.

Molecular Properties

Compound NameN-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-chloroaniline
PubChem CID126184947
Molecular FormulaC20H16BrClN2O3
Molecular Weight447.72 g/mol
Exact Mass446.00
IUPAC NameN-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-chloroaniline
SMILESO=[N+]([O-])c1ccc(COc2ccc(CNc3ccc(Cl)cc3)cc2Br)cc1
InChIInChI=1S/C20H16BrClN2O3/c21-19-11-15(12-23-17-6-4-16(22)5-7-17)3-10-20(19)27-13-14-1-8-18(9-2-14)24(25)26/h1-11,23H,12-13H2
InChIKeyNSAKKKZFSWLYNC-UHFFFAOYSA-N
XLogP6.20
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.72
LogP ≤ 56.20
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-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 17057015
4-chloro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126182001
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-chloroaniline
CID 126183458
N-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
CID 126125583
4-[(4-chlorophenyl)methoxy]-N-[(4-chlorophenyl)methyl]-3-nitroaniline
CID 134090018
1-bromo-2-[(4-chlorophenyl)methoxy]-4-nitrobenzene
CID 25235957
2-chloro-1-[(4-chlorophenyl)methoxy]-4-nitrobenzene
CID 66921922
N-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
CID 126121029
4-bromo-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]aniline
CID 126212611
4-ethoxy-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126121890
N-[(2-bromo-4-nitrophenyl)methyl]-4-chloroaniline
CID 60791048
1-[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]-N-methylmethanamine
CID 60888633

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-chloroaniline?
The IUPAC name of N-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-chloroaniline (CID 126184947) is N-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-chloroaniline.
What is the SMILES notation for N-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-chloroaniline?
The canonical SMILES for N-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-chloroaniline is O=[N+]([O-])c1ccc(COc2ccc(CNc3ccc(Cl)cc3)cc2Br)cc1.
What is the InChIKey of N-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-chloroaniline?
The InChIKey is NSAKKKZFSWLYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClN2O3/c21-19-11-15(12-23-17-6-4-16(22)5-7-17)3-10-20(19)27-13-14-1-8-18(9-2-14)24(25)26/h1-11,23H,12-13H2.
What are the key properties of N-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-chloroaniline?
N-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-chloroaniline has a molecular weight of 447.72 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-chloroaniline is sourced from PubChem (CID 126184947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).