3,5-dibromo-N,N-bis(4-tert-butylphenyl)-4-methylaniline

C27H31Br2N — CID 58501498

IUPAC3,5-dibromo-N,N-bis(4-tert-butylphenyl)-4-methylaniline
SMILESCc1c(Br)cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1Br
InChIInChI=1S/C27H31Br2N/c1-18-24(28)16-23(17-25(18)29)30(21-12-8-19(9-13-21)26(2,3)4)22-14-10-20(11-15-22)27(5,6)7/h8-17H,1-7H3
InChIKeyYESXWMGLIAIBST-UHFFFAOYSA-N
MW529.36 g/mol
LogP9.58
Rot. Bonds3

About 3,5-dibromo-N,N-bis(4-tert-butylphenyl)-4-methylaniline

3,5-dibromo-N,N-bis(4-tert-butylphenyl)-4-methylaniline (PubChem CID 58501498) has the molecular formula C27H31Br2N and a molecular weight of 529.36 g/mol. Its IUPAC name is 3,5-dibromo-N,N-bis(4-tert-butylphenyl)-4-methylaniline.

Molecular Properties

Compound Name3,5-dibromo-N,N-bis(4-tert-butylphenyl)-4-methylaniline
PubChem CID58501498
Molecular FormulaC27H31Br2N
Molecular Weight529.36 g/mol
Exact Mass527.08
IUPAC Name3,5-dibromo-N,N-bis(4-tert-butylphenyl)-4-methylaniline
SMILESCc1c(Br)cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1Br
InChIInChI=1S/C27H31Br2N/c1-18-24(28)16-23(17-25(18)29)30(21-12-8-19(9-13-21)26(2,3)4)22-14-10-20(11-15-22)27(5,6)7/h8-17H,1-7H3
InChIKeyYESXWMGLIAIBST-UHFFFAOYSA-N
XLogP9.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.36
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-N,N-bis(4-tert-butylphenyl)-4-methylaniline?
The IUPAC name of 3,5-dibromo-N,N-bis(4-tert-butylphenyl)-4-methylaniline (CID 58501498) is 3,5-dibromo-N,N-bis(4-tert-butylphenyl)-4-methylaniline.
What is the SMILES notation for 3,5-dibromo-N,N-bis(4-tert-butylphenyl)-4-methylaniline?
The canonical SMILES for 3,5-dibromo-N,N-bis(4-tert-butylphenyl)-4-methylaniline is Cc1c(Br)cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1Br.
What is the InChIKey of 3,5-dibromo-N,N-bis(4-tert-butylphenyl)-4-methylaniline?
The InChIKey is YESXWMGLIAIBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Br2N/c1-18-24(28)16-23(17-25(18)29)30(21-12-8-19(9-13-21)26(2,3)4)22-14-10-20(11-15-22)27(5,6)7/h8-17H,1-7H3.
What are the key properties of 3,5-dibromo-N,N-bis(4-tert-butylphenyl)-4-methylaniline?
3,5-dibromo-N,N-bis(4-tert-butylphenyl)-4-methylaniline has a molecular weight of 529.36 g/mol, XLogP of 9.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-N,N-bis(4-tert-butylphenyl)-4-methylaniline is sourced from PubChem (CID 58501498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).