2-bromo-N-(2-bromo-4-tert-butylphenyl)-5-tert-butyl-N-(4-chlorophenyl)-3-methylaniline

C27H30Br2ClN — CID 170723459

IUPAC2-bromo-N-(2-bromo-4-tert-butylphenyl)-5-tert-butyl-N-(4-chlorophenyl)-3-methylaniline
SMILESCc1cc(C(C)(C)C)cc(N(c2ccc(Cl)cc2)c2ccc(C(C)(C)C)cc2Br)c1Br
InChIInChI=1S/C27H30Br2ClN/c1-17-14-19(27(5,6)7)16-24(25(17)29)31(21-11-9-20(30)10-12-21)23-13-8-18(15-22(23)28)26(2,3)4/h8-16H,1-7H3
InChIKeyZQRIYWFRYSMRDP-UHFFFAOYSA-N
MW563.81 g/mol
LogP10.24
Rot. Bonds3

About 2-bromo-N-(2-bromo-4-tert-butylphenyl)-5-tert-butyl-N-(4-chlorophenyl)-3-methylaniline

2-bromo-N-(2-bromo-4-tert-butylphenyl)-5-tert-butyl-N-(4-chlorophenyl)-3-methylaniline (PubChem CID 170723459) has the molecular formula C27H30Br2ClN and a molecular weight of 563.81 g/mol. Its IUPAC name is 2-bromo-N-(2-bromo-4-tert-butylphenyl)-5-tert-butyl-N-(4-chlorophenyl)-3-methylaniline.

Molecular Properties

Compound Name2-bromo-N-(2-bromo-4-tert-butylphenyl)-5-tert-butyl-N-(4-chlorophenyl)-3-methylaniline
PubChem CID170723459
Molecular FormulaC27H30Br2ClN
Molecular Weight563.81 g/mol
Exact Mass561.04
IUPAC Name2-bromo-N-(2-bromo-4-tert-butylphenyl)-5-tert-butyl-N-(4-chlorophenyl)-3-methylaniline
SMILESCc1cc(C(C)(C)C)cc(N(c2ccc(Cl)cc2)c2ccc(C(C)(C)C)cc2Br)c1Br
InChIInChI=1S/C27H30Br2ClN/c1-17-14-19(27(5,6)7)16-24(25(17)29)31(21-11-9-20(30)10-12-21)23-13-8-18(15-22(23)28)26(2,3)4/h8-16H,1-7H3
InChIKeyZQRIYWFRYSMRDP-UHFFFAOYSA-N
XLogP10.24
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.81
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-bromo-5-tert-butyl-1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N-bis(4-chlorophenyl)benzene-1,3-diamine
CID 170723522
2-bromo-1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N-bis(4-chlorophenyl)-5-methylbenzene-1,3-diamine
CID 170723435
2-bromo-N-(2-bromo-4-methylphenyl)-4-methyl-N-(4-methylphenyl)aniline
CID 122673088
4-N-(4-tert-butyl-2-methylphenyl)-1-N-(4-tert-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine
CID 143059806
3,5-dibromo-N,N-bis(4-tert-butylphenyl)-4-methylaniline
CID 58501498
2-bromo-4-tert-butyl-N-(4-chlorophenyl)aniline
CID 170723804
2,4-dibromo-N-(4-bromophenyl)-N-(2,4-dibromophenyl)aniline
CID 14223742
1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)-2-chloro-5-fluorobenzene-1,3-diamine
CID 176826203
2-bromo-1-N,3-N-bis(4-tert-butylphenyl)-5-methyl-1-N,3-N-bis(2-phenylphenyl)benzene-1,3-diamine
CID 154973153
2-bromo-5-tert-butyl-1-N-[3-(4-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]-3-N,3-N-bis(4-tert-butylphenyl)benzene-1,3-diamine;propane
CID 167515767
1-N-(2-bromo-4-tert-butylphenyl)-3-N-(5-tert-butyl-1-benzothiophen-3-yl)-1-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-5-methyl-3-N-(2,4,6-trimethylphenyl)benzene-1,3-diamine
CID 176862815
1-N-[4-[3,5-bis[4-(4-tert-butyl-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chloro-5-methylphenyl]anilino)phenyl]phenyl]phenyl]-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
CID 161329962

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-bromo-4-tert-butylphenyl)-5-tert-butyl-N-(4-chlorophenyl)-3-methylaniline?
The IUPAC name of 2-bromo-N-(2-bromo-4-tert-butylphenyl)-5-tert-butyl-N-(4-chlorophenyl)-3-methylaniline (CID 170723459) is 2-bromo-N-(2-bromo-4-tert-butylphenyl)-5-tert-butyl-N-(4-chlorophenyl)-3-methylaniline.
What is the SMILES notation for 2-bromo-N-(2-bromo-4-tert-butylphenyl)-5-tert-butyl-N-(4-chlorophenyl)-3-methylaniline?
The canonical SMILES for 2-bromo-N-(2-bromo-4-tert-butylphenyl)-5-tert-butyl-N-(4-chlorophenyl)-3-methylaniline is Cc1cc(C(C)(C)C)cc(N(c2ccc(Cl)cc2)c2ccc(C(C)(C)C)cc2Br)c1Br.
What is the InChIKey of 2-bromo-N-(2-bromo-4-tert-butylphenyl)-5-tert-butyl-N-(4-chlorophenyl)-3-methylaniline?
The InChIKey is ZQRIYWFRYSMRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Br2ClN/c1-17-14-19(27(5,6)7)16-24(25(17)29)31(21-11-9-20(30)10-12-21)23-13-8-18(15-22(23)28)26(2,3)4/h8-16H,1-7H3.
What are the key properties of 2-bromo-N-(2-bromo-4-tert-butylphenyl)-5-tert-butyl-N-(4-chlorophenyl)-3-methylaniline?
2-bromo-N-(2-bromo-4-tert-butylphenyl)-5-tert-butyl-N-(4-chlorophenyl)-3-methylaniline has a molecular weight of 563.81 g/mol, XLogP of 10.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-bromo-4-tert-butylphenyl)-5-tert-butyl-N-(4-chlorophenyl)-3-methylaniline is sourced from PubChem (CID 170723459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).