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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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).