1-(2-ethylhexyl)-N,N-dihexyl-2H-pyridin-4-amine

C25H48N2 — CID 23048238

IUPAC1-(2-ethylhexyl)-N,N-dihexyl-2H-pyridin-4-amine
SMILESCCCCCCN(CCCCCC)C1=CCN(CC(CC)CCCC)C=C1
InChIInChI=1S/C25H48N2/c1-5-9-12-14-19-27(20-15-13-10-6-2)25-17-21-26(22-18-25)23-24(8-4)16-11-7-3/h17-18,21,24H,5-16,19-20,22-23H2,1-4H3
InChIKeyQTJZOTSGXMWLMP-UHFFFAOYSA-N
MW376.67 g/mol
LogP7.38
Rot. Bonds17

About 1-(2-ethylhexyl)-N,N-dihexyl-2H-pyridin-4-amine

1-(2-ethylhexyl)-N,N-dihexyl-2H-pyridin-4-amine (PubChem CID 23048238) has the molecular formula C25H48N2 and a molecular weight of 376.67 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-N,N-dihexyl-2H-pyridin-4-amine.

Molecular Properties

Compound Name1-(2-ethylhexyl)-N,N-dihexyl-2H-pyridin-4-amine
PubChem CID23048238
Molecular FormulaC25H48N2
Molecular Weight376.67 g/mol
Exact Mass376.38
IUPAC Name1-(2-ethylhexyl)-N,N-dihexyl-2H-pyridin-4-amine
SMILESCCCCCCN(CCCCCC)C1=CCN(CC(CC)CCCC)C=C1
InChIInChI=1S/C25H48N2/c1-5-9-12-14-19-27(20-15-13-10-6-2)25-17-21-26(22-18-25)23-24(8-4)16-11-7-3/h17-18,21,24H,5-16,19-20,22-23H2,1-4H3
InChIKeyQTJZOTSGXMWLMP-UHFFFAOYSA-N
XLogP7.38
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.67
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)-N,N-dihexyl-2H-pyridin-4-amine?
The IUPAC name of 1-(2-ethylhexyl)-N,N-dihexyl-2H-pyridin-4-amine (CID 23048238) is 1-(2-ethylhexyl)-N,N-dihexyl-2H-pyridin-4-amine.
What is the SMILES notation for 1-(2-ethylhexyl)-N,N-dihexyl-2H-pyridin-4-amine?
The canonical SMILES for 1-(2-ethylhexyl)-N,N-dihexyl-2H-pyridin-4-amine is CCCCCCN(CCCCCC)C1=CCN(CC(CC)CCCC)C=C1.
What is the InChIKey of 1-(2-ethylhexyl)-N,N-dihexyl-2H-pyridin-4-amine?
The InChIKey is QTJZOTSGXMWLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48N2/c1-5-9-12-14-19-27(20-15-13-10-6-2)25-17-21-26(22-18-25)23-24(8-4)16-11-7-3/h17-18,21,24H,5-16,19-20,22-23H2,1-4H3.
What are the key properties of 1-(2-ethylhexyl)-N,N-dihexyl-2H-pyridin-4-amine?
1-(2-ethylhexyl)-N,N-dihexyl-2H-pyridin-4-amine has a molecular weight of 376.67 g/mol, XLogP of 7.38, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexyl)-N,N-dihexyl-2H-pyridin-4-amine is sourced from PubChem (CID 23048238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).