N-benzyl-3-[2-(4-bromophenyl)ethoxy]aniline;hydrochloride

C21H21BrClNO — CID 141349974

IUPACN-benzyl-3-[2-(4-bromophenyl)ethoxy]aniline;hydrochloride
SMILESBrc1ccc(CCOc2cccc(NCc3ccccc3)c2)cc1.Cl
InChIInChI=1S/C21H20BrNO.ClH/c22-19-11-9-17(10-12-19)13-14-24-21-8-4-7-20(15-21)23-16-18-5-2-1-3-6-18;/h1-12,15,23H,13-14,16H2;1H
InChIKeyVVSQEAZOIXAWOL-UHFFFAOYSA-N
MW418.76 g/mol
LogP6.10
Rot. Bonds7

About N-benzyl-3-[2-(4-bromophenyl)ethoxy]aniline;hydrochloride

N-benzyl-3-[2-(4-bromophenyl)ethoxy]aniline;hydrochloride (PubChem CID 141349974) has the molecular formula C21H21BrClNO and a molecular weight of 418.76 g/mol. Its IUPAC name is N-benzyl-3-[2-(4-bromophenyl)ethoxy]aniline;hydrochloride.

Molecular Properties

Compound NameN-benzyl-3-[2-(4-bromophenyl)ethoxy]aniline;hydrochloride
PubChem CID141349974
Molecular FormulaC21H21BrClNO
Molecular Weight418.76 g/mol
Exact Mass417.05
IUPAC NameN-benzyl-3-[2-(4-bromophenyl)ethoxy]aniline;hydrochloride
SMILESBrc1ccc(CCOc2cccc(NCc3ccccc3)c2)cc1.Cl
InChIInChI=1S/C21H20BrNO.ClH/c22-19-11-9-17(10-12-19)13-14-24-21-8-4-7-20(15-21)23-16-18-5-2-1-3-6-18;/h1-12,15,23H,13-14,16H2;1H
InChIKeyVVSQEAZOIXAWOL-UHFFFAOYSA-N
XLogP6.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.76
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromophenyl)methyl]-3-(2-methoxyethoxy)aniline
CID 60934782
3-methoxy-N-[[3-(2-phenylethoxy)phenyl]methyl]aniline
CID 54797531
3-(2-phenoxyethoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54800842
N-[[4-(2-phenoxyethoxy)phenyl]methyl]-3-phenylmethoxyaniline
CID 54801667
N-benzyl-3-phenylmethoxyaniline
CID 54801332
3-(2-ethoxyethoxy)-N-[[4-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54802163
2-[3-[(4-bromophenyl)methylamino]phenoxy]-N-methylacetamide
CID 43693359
3-(2-ethoxyethoxy)-N-[(4-phenylphenyl)methyl]aniline
CID 54801768
N-[[2-(2-methoxyethoxy)phenyl]methyl]-3-(2-phenylethoxy)aniline
CID 54802511
3-propoxy-N-[(4-propoxyphenyl)methyl]aniline
CID 54800585
3-(2-ethoxyethoxy)-N-[[4-(2-ethoxyethoxy)phenyl]methyl]aniline
CID 54802106
N-[(4-methoxyphenyl)methyl]-3-phenylmethoxyaniline
CID 54801333

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[2-(4-bromophenyl)ethoxy]aniline;hydrochloride?
The IUPAC name of N-benzyl-3-[2-(4-bromophenyl)ethoxy]aniline;hydrochloride (CID 141349974) is N-benzyl-3-[2-(4-bromophenyl)ethoxy]aniline;hydrochloride.
What is the SMILES notation for N-benzyl-3-[2-(4-bromophenyl)ethoxy]aniline;hydrochloride?
The canonical SMILES for N-benzyl-3-[2-(4-bromophenyl)ethoxy]aniline;hydrochloride is Brc1ccc(CCOc2cccc(NCc3ccccc3)c2)cc1.Cl.
What is the InChIKey of N-benzyl-3-[2-(4-bromophenyl)ethoxy]aniline;hydrochloride?
The InChIKey is VVSQEAZOIXAWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO.ClH/c22-19-11-9-17(10-12-19)13-14-24-21-8-4-7-20(15-21)23-16-18-5-2-1-3-6-18;/h1-12,15,23H,13-14,16H2;1H.
What are the key properties of N-benzyl-3-[2-(4-bromophenyl)ethoxy]aniline;hydrochloride?
N-benzyl-3-[2-(4-bromophenyl)ethoxy]aniline;hydrochloride has a molecular weight of 418.76 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[2-(4-bromophenyl)ethoxy]aniline;hydrochloride is sourced from PubChem (CID 141349974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).