2-tert-butyl-5-[5-(5-tert-butyl-2-pyridinyl)-2,5-dimethylhexan-2-yl]aniline

C27H42N2 — CID 166963812

IUPAC2-tert-butyl-5-[5-(5-tert-butyl-2-pyridinyl)-2,5-dimethylhexan-2-yl]aniline
SMILESCC(C)(C)c1ccc(C(C)(C)CCC(C)(C)c2ccc(C(C)(C)C)c(N)c2)nc1
InChIInChI=1S/C27H42N2/c1-24(2,3)20-12-14-23(29-18-20)27(9,10)16-15-26(7,8)19-11-13-21(22(28)17-19)25(4,5)6/h11-14,17-18H,15-16,28H2,1-10H3
InChIKeyMOQJPVZQBJOQCH-UHFFFAOYSA-N
MW394.65 g/mol
LogP7.29
Rot. Bonds5

About 2-tert-butyl-5-[5-(5-tert-butyl-2-pyridinyl)-2,5-dimethylhexan-2-yl]aniline

2-tert-butyl-5-[5-(5-tert-butyl-2-pyridinyl)-2,5-dimethylhexan-2-yl]aniline (PubChem CID 166963812) has the molecular formula C27H42N2 and a molecular weight of 394.65 g/mol. Its IUPAC name is 2-tert-butyl-5-[5-(5-tert-butyl-2-pyridinyl)-2,5-dimethylhexan-2-yl]aniline.

Molecular Properties

Compound Name2-tert-butyl-5-[5-(5-tert-butyl-2-pyridinyl)-2,5-dimethylhexan-2-yl]aniline
PubChem CID166963812
Molecular FormulaC27H42N2
Molecular Weight394.65 g/mol
Exact Mass394.33
IUPAC Name2-tert-butyl-5-[5-(5-tert-butyl-2-pyridinyl)-2,5-dimethylhexan-2-yl]aniline
SMILESCC(C)(C)c1ccc(C(C)(C)CCC(C)(C)c2ccc(C(C)(C)C)c(N)c2)nc1
InChIInChI=1S/C27H42N2/c1-24(2,3)20-12-14-23(29-18-20)27(9,10)16-15-26(7,8)19-11-13-21(22(28)17-19)25(4,5)6/h11-14,17-18H,15-16,28H2,1-10H3
InChIKeyMOQJPVZQBJOQCH-UHFFFAOYSA-N
XLogP7.29
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.65
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[5-(5-tert-butyl-2-pyridinyl)-2,5-dimethylhexan-2-yl]aniline?
The IUPAC name of 2-tert-butyl-5-[5-(5-tert-butyl-2-pyridinyl)-2,5-dimethylhexan-2-yl]aniline (CID 166963812) is 2-tert-butyl-5-[5-(5-tert-butyl-2-pyridinyl)-2,5-dimethylhexan-2-yl]aniline.
What is the SMILES notation for 2-tert-butyl-5-[5-(5-tert-butyl-2-pyridinyl)-2,5-dimethylhexan-2-yl]aniline?
The canonical SMILES for 2-tert-butyl-5-[5-(5-tert-butyl-2-pyridinyl)-2,5-dimethylhexan-2-yl]aniline is CC(C)(C)c1ccc(C(C)(C)CCC(C)(C)c2ccc(C(C)(C)C)c(N)c2)nc1.
What is the InChIKey of 2-tert-butyl-5-[5-(5-tert-butyl-2-pyridinyl)-2,5-dimethylhexan-2-yl]aniline?
The InChIKey is MOQJPVZQBJOQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2/c1-24(2,3)20-12-14-23(29-18-20)27(9,10)16-15-26(7,8)19-11-13-21(22(28)17-19)25(4,5)6/h11-14,17-18H,15-16,28H2,1-10H3.
What are the key properties of 2-tert-butyl-5-[5-(5-tert-butyl-2-pyridinyl)-2,5-dimethylhexan-2-yl]aniline?
2-tert-butyl-5-[5-(5-tert-butyl-2-pyridinyl)-2,5-dimethylhexan-2-yl]aniline has a molecular weight of 394.65 g/mol, XLogP of 7.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[5-(5-tert-butyl-2-pyridinyl)-2,5-dimethylhexan-2-yl]aniline is sourced from PubChem (CID 166963812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).