N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline

C22H21BrClNO2 — CID 126123701

IUPACN-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
SMILESCCOc1ccc(NCc2cc(Br)ccc2OCc2ccccc2Cl)cc1
InChIInChI=1S/C22H21BrClNO2/c1-2-26-20-10-8-19(9-11-20)25-14-17-13-18(23)7-12-22(17)27-15-16-5-3-4-6-21(16)24/h3-13,25H,2,14-15H2,1H3
InChIKeyLPQQQBGDQFCEEH-UHFFFAOYSA-N
MW446.77 g/mol
LogP6.69
Rot. Bonds8

About N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline

N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline (PubChem CID 126123701) has the molecular formula C22H21BrClNO2 and a molecular weight of 446.77 g/mol. Its IUPAC name is N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline.

Molecular Properties

Compound NameN-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
PubChem CID126123701
Molecular FormulaC22H21BrClNO2
Molecular Weight446.77 g/mol
Exact Mass445.04
IUPAC NameN-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
SMILESCCOc1ccc(NCc2cc(Br)ccc2OCc2ccccc2Cl)cc1
InChIInChI=1S/C22H21BrClNO2/c1-2-26-20-10-8-19(9-11-20)25-14-17-13-18(23)7-12-22(17)27-15-16-5-3-4-6-21(16)24/h3-13,25H,2,14-15H2,1H3
InChIKeyLPQQQBGDQFCEEH-UHFFFAOYSA-N
XLogP6.69
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.77
LogP ≤ 56.69
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-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-chloroaniline
CID 126184009
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methoxyaniline
CID 66542093
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methylaniline
CID 66542051
N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 4724119
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethoxyaniline
CID 126121641
N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-2-amine;hydrochloride
CID 17155854
N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 4716815
(2S)-2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 40726356
N-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methyl]-3-chloro-4-methylaniline
CID 126128463
N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17332470
N-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
CID 126118057
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
CID 126121410

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline?
The IUPAC name of N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline (CID 126123701) is N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline.
What is the SMILES notation for N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline?
The canonical SMILES for N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline is CCOc1ccc(NCc2cc(Br)ccc2OCc2ccccc2Cl)cc1.
What is the InChIKey of N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline?
The InChIKey is LPQQQBGDQFCEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrClNO2/c1-2-26-20-10-8-19(9-11-20)25-14-17-13-18(23)7-12-22(17)27-15-16-5-3-4-6-21(16)24/h3-13,25H,2,14-15H2,1H3.
What are the key properties of N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline?
N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline has a molecular weight of 446.77 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline is sourced from PubChem (CID 126123701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).