3-bromo-5-tert-butyl-N,N-diphenylaniline

C22H22BrN — CID 164760129

IUPAC3-bromo-5-tert-butyl-N,N-diphenylaniline
SMILESCC(C)(C)c1cc(Br)cc(N(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C22H22BrN/c1-22(2,3)17-14-18(23)16-21(15-17)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-16H,1-3H3
InChIKeyZGGFKMLUBOLMLE-UHFFFAOYSA-N
MW380.33 g/mol
LogP7.22
Rot. Bonds3

About 3-bromo-5-tert-butyl-N,N-diphenylaniline

3-bromo-5-tert-butyl-N,N-diphenylaniline (PubChem CID 164760129) has the molecular formula C22H22BrN and a molecular weight of 380.33 g/mol. Its IUPAC name is 3-bromo-5-tert-butyl-N,N-diphenylaniline.

Molecular Properties

Compound Name3-bromo-5-tert-butyl-N,N-diphenylaniline
PubChem CID164760129
Molecular FormulaC22H22BrN
Molecular Weight380.33 g/mol
Exact Mass379.09
IUPAC Name3-bromo-5-tert-butyl-N,N-diphenylaniline
SMILESCC(C)(C)c1cc(Br)cc(N(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C22H22BrN/c1-22(2,3)17-14-18(23)16-21(15-17)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-16H,1-3H3
InChIKeyZGGFKMLUBOLMLE-UHFFFAOYSA-N
XLogP7.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.33
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-N,6-N-bis(3-bromo-5-tert-butylphenyl)-2-N,6-N-diphenylpyridine-2,6-diamine
CID 156680691
N-(3-bromo-5-tert-butylphenyl)-N-[4-(3,5-ditert-butylphenyl)phenyl]-2,6-diphenylaniline
CID 171607316
N-(3-bromo-5-tert-butylphenyl)-N-(4-bromophenyl)-2,4-diphenylaniline
CID 170413315
4-tert-butyl-N,N-diphenylaniline
CID 11312667
5-tert-butyl-3-N-[3-[3-tert-butyl-N-triphenylen-2-yl-5-(N-triphenylen-2-ylanilino)anilino]phenyl]-1-N-phenyl-1-N,3-N-di(triphenylen-2-yl)benzene-1,3-diamine
CID 168843333
N,N-diphenyl-3-[2-[3-(N-phenylanilino)phenyl]propan-2-yl]aniline
CID 122463724
N-(3-bromo-5-tert-butylphenyl)-2,4-diphenyl-N-(4-phenylphenyl)dibenzofuran-1-amine
CID 177067483
3,5-dibromo-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 121443838
3-(N-[3-tert-butyl-5-(N-(3-chlorophenyl)anilino)phenyl]anilino)phenol
CID 176828407
3,4,5-tribromo-N,N-diphenylaniline
CID 147691236
1-N-(4-tert-butyl-2,6-dimethylphenyl)-4-N-[4-(N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]-1-N-phenyl-4-N-(2,4,6-trimethylphenyl)benzene-1,4-diamine
CID 59426672
5-tert-butyl-1-N,3-N-bis[4-(3,5-diphenylphenyl)-3,5-diphenylphenyl]-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 171445880

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-tert-butyl-N,N-diphenylaniline?
The IUPAC name of 3-bromo-5-tert-butyl-N,N-diphenylaniline (CID 164760129) is 3-bromo-5-tert-butyl-N,N-diphenylaniline.
What is the SMILES notation for 3-bromo-5-tert-butyl-N,N-diphenylaniline?
The canonical SMILES for 3-bromo-5-tert-butyl-N,N-diphenylaniline is CC(C)(C)c1cc(Br)cc(N(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 3-bromo-5-tert-butyl-N,N-diphenylaniline?
The InChIKey is ZGGFKMLUBOLMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN/c1-22(2,3)17-14-18(23)16-21(15-17)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-16H,1-3H3.
What are the key properties of 3-bromo-5-tert-butyl-N,N-diphenylaniline?
3-bromo-5-tert-butyl-N,N-diphenylaniline has a molecular weight of 380.33 g/mol, XLogP of 7.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-tert-butyl-N,N-diphenylaniline is sourced from PubChem (CID 164760129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).