N-[[4-[(4-bromophenyl)methoxy]phenyl]methyl]-4-methoxyaniline

C21H20BrNO2 — CID 126121541

IUPACN-[[4-[(4-bromophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
SMILESCOc1ccc(NCc2ccc(OCc3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C21H20BrNO2/c1-24-20-12-8-19(9-13-20)23-14-16-4-10-21(11-5-16)25-15-17-2-6-18(22)7-3-17/h2-13,23H,14-15H2,1H3
InChIKeyKPUYNQUULMNWCA-UHFFFAOYSA-N
MW398.30 g/mol
LogP5.65
Rot. Bonds7

About N-[[4-[(4-bromophenyl)methoxy]phenyl]methyl]-4-methoxyaniline

N-[[4-[(4-bromophenyl)methoxy]phenyl]methyl]-4-methoxyaniline (PubChem CID 126121541) has the molecular formula C21H20BrNO2 and a molecular weight of 398.30 g/mol. Its IUPAC name is N-[[4-[(4-bromophenyl)methoxy]phenyl]methyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[[4-[(4-bromophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
PubChem CID126121541
Molecular FormulaC21H20BrNO2
Molecular Weight398.30 g/mol
Exact Mass397.07
IUPAC NameN-[[4-[(4-bromophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
SMILESCOc1ccc(NCc2ccc(OCc3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C21H20BrNO2/c1-24-20-12-8-19(9-13-20)23-14-16-4-10-21(11-5-16)25-15-17-2-6-18(22)7-3-17/h2-13,23H,14-15H2,1H3
InChIKeyKPUYNQUULMNWCA-UHFFFAOYSA-N
XLogP5.65
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.30
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[(4-bromophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
CID 126117217
N-[[4-[(4-bromophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
CID 126125185
N-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
CID 126118057
methyl 2-[4-[(4-bromophenyl)methylamino]phenoxy]acetate
CID 43676782
4-(2-methoxyethoxy)-N-[(4-methoxyphenyl)methyl]aniline
CID 43734131
4-fluoro-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 126204323
N-[(4-methoxyphenyl)methyl]-6-phenylmethoxynaphthalen-2-amine
CID 25139545
N-[(4-methoxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline
CID 54799583
4-methoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]aniline
CID 34884368
N-[(4-bromophenyl)methyl]-4-[2-(dimethylamino)ethoxy]aniline
CID 60942295
N-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
CID 126127256
N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-phenylmethoxyaniline
CID 54799476

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-bromophenyl)methoxy]phenyl]methyl]-4-methoxyaniline?
The IUPAC name of N-[[4-[(4-bromophenyl)methoxy]phenyl]methyl]-4-methoxyaniline (CID 126121541) is N-[[4-[(4-bromophenyl)methoxy]phenyl]methyl]-4-methoxyaniline.
What is the SMILES notation for N-[[4-[(4-bromophenyl)methoxy]phenyl]methyl]-4-methoxyaniline?
The canonical SMILES for N-[[4-[(4-bromophenyl)methoxy]phenyl]methyl]-4-methoxyaniline is COc1ccc(NCc2ccc(OCc3ccc(Br)cc3)cc2)cc1.
What is the InChIKey of N-[[4-[(4-bromophenyl)methoxy]phenyl]methyl]-4-methoxyaniline?
The InChIKey is KPUYNQUULMNWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO2/c1-24-20-12-8-19(9-13-20)23-14-16-4-10-21(11-5-16)25-15-17-2-6-18(22)7-3-17/h2-13,23H,14-15H2,1H3.
What are the key properties of N-[[4-[(4-bromophenyl)methoxy]phenyl]methyl]-4-methoxyaniline?
N-[[4-[(4-bromophenyl)methoxy]phenyl]methyl]-4-methoxyaniline has a molecular weight of 398.30 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-bromophenyl)methoxy]phenyl]methyl]-4-methoxyaniline is sourced from PubChem (CID 126121541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).