4-(2,4-dimethylhexan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline

C28H43N — CID 101020371

IUPAC4-(2,4-dimethylhexan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline
SMILESCCC(C)CC(C)(C)c1ccc(Nc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1
InChIInChI=1S/C28H43N/c1-10-21(2)19-27(6,7)22-11-15-24(16-12-22)29-25-17-13-23(14-18-25)28(8,9)20-26(3,4)5/h11-18,21,29H,10,19-20H2,1-9H3
InChIKeyCNFOKRVFEWPBOB-UHFFFAOYSA-N
MW393.66 g/mol
LogP8.86
Rot. Bonds8

About 4-(2,4-dimethylhexan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline

4-(2,4-dimethylhexan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline (PubChem CID 101020371) has the molecular formula C28H43N and a molecular weight of 393.66 g/mol. Its IUPAC name is 4-(2,4-dimethylhexan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline.

Molecular Properties

Compound Name4-(2,4-dimethylhexan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline
PubChem CID101020371
Molecular FormulaC28H43N
Molecular Weight393.66 g/mol
Exact Mass393.34
IUPAC Name4-(2,4-dimethylhexan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline
SMILESCCC(C)CC(C)(C)c1ccc(Nc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1
InChIInChI=1S/C28H43N/c1-10-21(2)19-27(6,7)22-11-15-24(16-12-22)29-25-17-13-23(14-18-25)28(8,9)20-26(3,4)5/h11-18,21,29H,10,19-20H2,1-9H3
InChIKeyCNFOKRVFEWPBOB-UHFFFAOYSA-N
XLogP8.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.66
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylhexan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline?
The IUPAC name of 4-(2,4-dimethylhexan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline (CID 101020371) is 4-(2,4-dimethylhexan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline.
What is the SMILES notation for 4-(2,4-dimethylhexan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline?
The canonical SMILES for 4-(2,4-dimethylhexan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline is CCC(C)CC(C)(C)c1ccc(Nc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1.
What is the InChIKey of 4-(2,4-dimethylhexan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline?
The InChIKey is CNFOKRVFEWPBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N/c1-10-21(2)19-27(6,7)22-11-15-24(16-12-22)29-25-17-13-23(14-18-25)28(8,9)20-26(3,4)5/h11-18,21,29H,10,19-20H2,1-9H3.
What are the key properties of 4-(2,4-dimethylhexan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline?
4-(2,4-dimethylhexan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline has a molecular weight of 393.66 g/mol, XLogP of 8.86, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylhexan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline is sourced from PubChem (CID 101020371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).