N,N-dibenzyl-4-bromo-2-ethoxyaniline

C22H22BrNO — CID 70557842

IUPACN,N-dibenzyl-4-bromo-2-ethoxyaniline
SMILESCCOc1cc(Br)ccc1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H22BrNO/c1-2-25-22-15-20(23)13-14-21(22)24(16-18-9-5-3-6-10-18)17-19-11-7-4-8-12-19/h3-15H,2,16-17H2,1H3
InChIKeyUJIKFZMEMZCXKS-UHFFFAOYSA-N
MW396.33 g/mol
LogP6.05
Rot. Bonds7

About N,N-dibenzyl-4-bromo-2-ethoxyaniline

N,N-dibenzyl-4-bromo-2-ethoxyaniline (PubChem CID 70557842) has the molecular formula C22H22BrNO and a molecular weight of 396.33 g/mol. Its IUPAC name is N,N-dibenzyl-4-bromo-2-ethoxyaniline.

Molecular Properties

Compound NameN,N-dibenzyl-4-bromo-2-ethoxyaniline
PubChem CID70557842
Molecular FormulaC22H22BrNO
Molecular Weight396.33 g/mol
Exact Mass395.09
IUPAC NameN,N-dibenzyl-4-bromo-2-ethoxyaniline
SMILESCCOc1cc(Br)ccc1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H22BrNO/c1-2-25-22-15-20(23)13-14-21(22)24(16-18-9-5-3-6-10-18)17-19-11-7-4-8-12-19/h3-15H,2,16-17H2,1H3
InChIKeyUJIKFZMEMZCXKS-UHFFFAOYSA-N
XLogP6.05
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.33
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-3-ethoxybenzoic acid
CID 22105519
4-bromo-2-(1-bromo-2-phenylethyl)-1-ethoxybenzene
CID 63443048
N-benzyl-2-ethoxy-N-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]aniline
CID 56675601
N,N-dibenzyl-4-bromo-2-methoxy-6-methylaniline
CID 155139059
N,N-dibenzyl-4-bromo-2,3-dimethylaniline
CID 70557333
5-bromo-2-ethoxy-N-(4-phenylbutan-2-yl)benzamide
CID 2947744
1-(4-bromo-2-phenylmethoxyphenyl)-N-ethylethanamine
CID 82976068
1-benzyl-1-[(3-bromophenyl)methyl]-3-(2-ethoxyphenyl)thiourea
CID 4097114
N,N-dibenzyl-5-fluoro-4-methyl-2-phenylmethoxyaniline
CID 167437602
N-[(5-bromo-2-ethoxyphenyl)methyl]-N-ethylethanamine
CID 940103
N-benzyl-2-(2,4-dibromophenoxy)-N-methylacetamide
CID 2632781
(1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3-phenylpropan-2-ol
CID 171262949

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-4-bromo-2-ethoxyaniline?
The IUPAC name of N,N-dibenzyl-4-bromo-2-ethoxyaniline (CID 70557842) is N,N-dibenzyl-4-bromo-2-ethoxyaniline.
What is the SMILES notation for N,N-dibenzyl-4-bromo-2-ethoxyaniline?
The canonical SMILES for N,N-dibenzyl-4-bromo-2-ethoxyaniline is CCOc1cc(Br)ccc1N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N,N-dibenzyl-4-bromo-2-ethoxyaniline?
The InChIKey is UJIKFZMEMZCXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrNO/c1-2-25-22-15-20(23)13-14-21(22)24(16-18-9-5-3-6-10-18)17-19-11-7-4-8-12-19/h3-15H,2,16-17H2,1H3.
What are the key properties of N,N-dibenzyl-4-bromo-2-ethoxyaniline?
N,N-dibenzyl-4-bromo-2-ethoxyaniline has a molecular weight of 396.33 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-4-bromo-2-ethoxyaniline is sourced from PubChem (CID 70557842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).