N,N-dibenzyl-4-bromo-2-methoxy-6-methylaniline

C22H22BrNO — CID 155139059

IUPACN,N-dibenzyl-4-bromo-2-methoxy-6-methylaniline
SMILESCOc1cc(Br)cc(C)c1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H22BrNO/c1-17-13-20(23)14-21(25-2)22(17)24(15-18-9-5-3-6-10-18)16-19-11-7-4-8-12-19/h3-14H,15-16H2,1-2H3
InChIKeyXXDMPLBWCDWSQA-UHFFFAOYSA-N
MW396.33 g/mol
LogP5.97
Rot. Bonds6

About N,N-dibenzyl-4-bromo-2-methoxy-6-methylaniline

N,N-dibenzyl-4-bromo-2-methoxy-6-methylaniline (PubChem CID 155139059) has the molecular formula C22H22BrNO and a molecular weight of 396.33 g/mol. Its IUPAC name is N,N-dibenzyl-4-bromo-2-methoxy-6-methylaniline.

Molecular Properties

Compound NameN,N-dibenzyl-4-bromo-2-methoxy-6-methylaniline
PubChem CID155139059
Molecular FormulaC22H22BrNO
Molecular Weight396.33 g/mol
Exact Mass395.09
IUPAC NameN,N-dibenzyl-4-bromo-2-methoxy-6-methylaniline
SMILESCOc1cc(Br)cc(C)c1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H22BrNO/c1-17-13-20(23)14-21(25-2)22(17)24(15-18-9-5-3-6-10-18)16-19-11-7-4-8-12-19/h3-14H,15-16H2,1-2H3
InChIKeyXXDMPLBWCDWSQA-UHFFFAOYSA-N
XLogP5.97
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.33
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-4-bromo-2-methoxy-6-methylaniline?
The IUPAC name of N,N-dibenzyl-4-bromo-2-methoxy-6-methylaniline (CID 155139059) is N,N-dibenzyl-4-bromo-2-methoxy-6-methylaniline.
What is the SMILES notation for N,N-dibenzyl-4-bromo-2-methoxy-6-methylaniline?
The canonical SMILES for N,N-dibenzyl-4-bromo-2-methoxy-6-methylaniline is COc1cc(Br)cc(C)c1N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N,N-dibenzyl-4-bromo-2-methoxy-6-methylaniline?
The InChIKey is XXDMPLBWCDWSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrNO/c1-17-13-20(23)14-21(25-2)22(17)24(15-18-9-5-3-6-10-18)16-19-11-7-4-8-12-19/h3-14H,15-16H2,1-2H3.
What are the key properties of N,N-dibenzyl-4-bromo-2-methoxy-6-methylaniline?
N,N-dibenzyl-4-bromo-2-methoxy-6-methylaniline has a molecular weight of 396.33 g/mol, XLogP of 5.97, 6 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-methoxy-6-methylaniline is sourced from PubChem (CID 155139059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).