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

C20H17BrN2O3 — CID 2200281

IUPAC4-bromo-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
SMILESO=[N+]([O-])c1ccc(COc2cccc(CNc3ccc(Br)cc3)c2)cc1
InChIInChI=1S/C20H17BrN2O3/c21-17-6-8-18(9-7-17)22-13-16-2-1-3-20(12-16)26-14-15-4-10-19(11-5-15)23(24)25/h1-12,22H,13-14H2
InChIKeyZMKKDLOZWPYUPM-UHFFFAOYSA-N
MW413.27 g/mol
LogP5.55
Rot. Bonds7

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

4-bromo-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline (PubChem CID 2200281) has the molecular formula C20H17BrN2O3 and a molecular weight of 413.27 g/mol. Its IUPAC name is 4-bromo-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
PubChem CID2200281
Molecular FormulaC20H17BrN2O3
Molecular Weight413.27 g/mol
Exact Mass412.04
IUPAC Name4-bromo-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
SMILESO=[N+]([O-])c1ccc(COc2cccc(CNc3ccc(Br)cc3)c2)cc1
InChIInChI=1S/C20H17BrN2O3/c21-17-6-8-18(9-7-17)22-13-16-2-1-3-20(12-16)26-14-15-4-10-19(11-5-15)23(24)25/h1-12,22H,13-14H2
InChIKeyZMKKDLOZWPYUPM-UHFFFAOYSA-N
XLogP5.55
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.27
LogP ≤ 55.55
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 4-bromo-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline?
The IUPAC name of 4-bromo-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline (CID 2200281) is 4-bromo-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline.
What is the SMILES notation for 4-bromo-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline?
The canonical SMILES for 4-bromo-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline is O=[N+]([O-])c1ccc(COc2cccc(CNc3ccc(Br)cc3)c2)cc1.
What is the InChIKey of 4-bromo-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline?
The InChIKey is ZMKKDLOZWPYUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O3/c21-17-6-8-18(9-7-17)22-13-16-2-1-3-20(12-16)26-14-15-4-10-19(11-5-15)23(24)25/h1-12,22H,13-14H2.
What are the key properties of 4-bromo-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline?
4-bromo-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline has a molecular weight of 413.27 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline is sourced from PubChem (CID 2200281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).