4-ethenyl-N-[4-(3-methylhexan-3-yl)phenyl]-N-[4-(2-methylpentan-2-yl)phenyl]aniline

C33H43N — CID 143498666

IUPAC4-ethenyl-N-[4-(3-methylhexan-3-yl)phenyl]-N-[4-(2-methylpentan-2-yl)phenyl]aniline
SMILESC=Cc1ccc(N(c2ccc(C(C)(C)CCC)cc2)c2ccc(C(C)(CC)CCC)cc2)cc1
InChIInChI=1S/C33H43N/c1-8-24-32(5,6)27-14-20-30(21-15-27)34(29-18-12-26(10-3)13-19-29)31-22-16-28(17-23-31)33(7,11-4)25-9-2/h10,12-23H,3,8-9,11,24-25H2,1-2,4-7H3
InChIKeyQKKBUDCJENVDOQ-UHFFFAOYSA-N
MW453.71 g/mol
LogP10.34
Rot. Bonds11

About 4-ethenyl-N-[4-(3-methylhexan-3-yl)phenyl]-N-[4-(2-methylpentan-2-yl)phenyl]aniline

4-ethenyl-N-[4-(3-methylhexan-3-yl)phenyl]-N-[4-(2-methylpentan-2-yl)phenyl]aniline (PubChem CID 143498666) has the molecular formula C33H43N and a molecular weight of 453.71 g/mol. Its IUPAC name is 4-ethenyl-N-[4-(3-methylhexan-3-yl)phenyl]-N-[4-(2-methylpentan-2-yl)phenyl]aniline.

Molecular Properties

Compound Name4-ethenyl-N-[4-(3-methylhexan-3-yl)phenyl]-N-[4-(2-methylpentan-2-yl)phenyl]aniline
PubChem CID143498666
Molecular FormulaC33H43N
Molecular Weight453.71 g/mol
Exact Mass453.34
IUPAC Name4-ethenyl-N-[4-(3-methylhexan-3-yl)phenyl]-N-[4-(2-methylpentan-2-yl)phenyl]aniline
SMILESC=Cc1ccc(N(c2ccc(C(C)(C)CCC)cc2)c2ccc(C(C)(CC)CCC)cc2)cc1
InChIInChI=1S/C33H43N/c1-8-24-32(5,6)27-14-20-30(21-15-27)34(29-18-12-26(10-3)13-19-29)31-22-16-28(17-23-31)33(7,11-4)25-9-2/h10,12-23H,3,8-9,11,24-25H2,1-2,4-7H3
InChIKeyQKKBUDCJENVDOQ-UHFFFAOYSA-N
XLogP10.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.71
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-N-[4-(3-methylhexan-3-yl)phenyl]-N-[4-(2-methylpentan-2-yl)phenyl]aniline?
The IUPAC name of 4-ethenyl-N-[4-(3-methylhexan-3-yl)phenyl]-N-[4-(2-methylpentan-2-yl)phenyl]aniline (CID 143498666) is 4-ethenyl-N-[4-(3-methylhexan-3-yl)phenyl]-N-[4-(2-methylpentan-2-yl)phenyl]aniline.
What is the SMILES notation for 4-ethenyl-N-[4-(3-methylhexan-3-yl)phenyl]-N-[4-(2-methylpentan-2-yl)phenyl]aniline?
The canonical SMILES for 4-ethenyl-N-[4-(3-methylhexan-3-yl)phenyl]-N-[4-(2-methylpentan-2-yl)phenyl]aniline is C=Cc1ccc(N(c2ccc(C(C)(C)CCC)cc2)c2ccc(C(C)(CC)CCC)cc2)cc1.
What is the InChIKey of 4-ethenyl-N-[4-(3-methylhexan-3-yl)phenyl]-N-[4-(2-methylpentan-2-yl)phenyl]aniline?
The InChIKey is QKKBUDCJENVDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N/c1-8-24-32(5,6)27-14-20-30(21-15-27)34(29-18-12-26(10-3)13-19-29)31-22-16-28(17-23-31)33(7,11-4)25-9-2/h10,12-23H,3,8-9,11,24-25H2,1-2,4-7H3.
What are the key properties of 4-ethenyl-N-[4-(3-methylhexan-3-yl)phenyl]-N-[4-(2-methylpentan-2-yl)phenyl]aniline?
4-ethenyl-N-[4-(3-methylhexan-3-yl)phenyl]-N-[4-(2-methylpentan-2-yl)phenyl]aniline has a molecular weight of 453.71 g/mol, XLogP of 10.34, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-N-[4-(3-methylhexan-3-yl)phenyl]-N-[4-(2-methylpentan-2-yl)phenyl]aniline is sourced from PubChem (CID 143498666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).