N,N-dibenzyl-4-bromo-2,3-dimethylaniline

C22H22BrN — CID 70557333

IUPACN,N-dibenzyl-4-bromo-2,3-dimethylaniline
SMILESCc1c(Br)ccc(N(Cc2ccccc2)Cc2ccccc2)c1C
InChIInChI=1S/C22H22BrN/c1-17-18(2)22(14-13-21(17)23)24(15-19-9-5-3-6-10-19)16-20-11-7-4-8-12-20/h3-14H,15-16H2,1-2H3
InChIKeyOXCJKVNBJWEOSS-UHFFFAOYSA-N
MW380.33 g/mol
LogP6.27
Rot. Bonds5

About N,N-dibenzyl-4-bromo-2,3-dimethylaniline

N,N-dibenzyl-4-bromo-2,3-dimethylaniline (PubChem CID 70557333) has the molecular formula C22H22BrN and a molecular weight of 380.33 g/mol. Its IUPAC name is N,N-dibenzyl-4-bromo-2,3-dimethylaniline.

Molecular Properties

Compound NameN,N-dibenzyl-4-bromo-2,3-dimethylaniline
PubChem CID70557333
Molecular FormulaC22H22BrN
Molecular Weight380.33 g/mol
Exact Mass379.09
IUPAC NameN,N-dibenzyl-4-bromo-2,3-dimethylaniline
SMILESCc1c(Br)ccc(N(Cc2ccccc2)Cc2ccccc2)c1C
InChIInChI=1S/C22H22BrN/c1-17-18(2)22(14-13-21(17)23)24(15-19-9-5-3-6-10-19)16-20-11-7-4-8-12-20/h3-14H,15-16H2,1-2H3
InChIKeyOXCJKVNBJWEOSS-UHFFFAOYSA-N
XLogP6.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.33
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(aminomethyl)-N,N-dibenzyl-2-bromoaniline
CID 130164745
4-bromo-2-fluoro-5-methylaniline;N,N-dibenzyl-4-bromo-2-fluoro-5-methylaniline
CID 160989196
N,N-dibenzyl-4-bromo-2-ethoxyaniline
CID 70557842
3-[benzyl(2-hydroxyethyl)amino]-2-methylphenol
CID 141277151
N-benzyl-N-[[3-[[[3-[[bis[[3,5-bis[(dibenzylamino)methyl]phenyl]methyl]amino]methyl]-5-methylphenyl]methyl-[[3,5-bis[(dibenzylamino)methyl]phenyl]methyl]amino]methyl]-5-[(dibenzylamino)methyl]phenyl]methyl]-1-phenylmethanamine
CID 89334206
2-N,2-N-dibenzylbenzene-1,2-diamine
CID 23459358
N,N-dibenzyl-3-bromo-2-butoxyaniline
CID 122648895
N,N-dibenzylaniline
CID 139071697
1-[4-[benzyl(ethyl)amino]-3-bromophenyl]ethanol
CID 62909702
N,N-dibenzyl-2-methyl-1,4-benzodioxin-3-amine
CID 175960804
N-benzyl-N-[(2-bromophenyl)methyl]ethanamine
CID 55027071
1-N,3-N-dibenzyl-1-N,3-N-dichloro-2-methylbenzene-1,3-diamine
CID 174756588

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-4-bromo-2,3-dimethylaniline?
The IUPAC name of N,N-dibenzyl-4-bromo-2,3-dimethylaniline (CID 70557333) is N,N-dibenzyl-4-bromo-2,3-dimethylaniline.
What is the SMILES notation for N,N-dibenzyl-4-bromo-2,3-dimethylaniline?
The canonical SMILES for N,N-dibenzyl-4-bromo-2,3-dimethylaniline is Cc1c(Br)ccc(N(Cc2ccccc2)Cc2ccccc2)c1C.
What is the InChIKey of N,N-dibenzyl-4-bromo-2,3-dimethylaniline?
The InChIKey is OXCJKVNBJWEOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN/c1-17-18(2)22(14-13-21(17)23)24(15-19-9-5-3-6-10-19)16-20-11-7-4-8-12-20/h3-14H,15-16H2,1-2H3.
What are the key properties of N,N-dibenzyl-4-bromo-2,3-dimethylaniline?
N,N-dibenzyl-4-bromo-2,3-dimethylaniline has a molecular weight of 380.33 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-4-bromo-2,3-dimethylaniline is sourced from PubChem (CID 70557333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).