butane;5-[(2Z,4Z)-2-(4-fluoro-3-methylphenyl)hepta-2,4-dien-3-yl]-N,2,4-trimethyl-N-(3-methylbutyl)-2H-pyridin-1-amine

C31H49FN2 — CID 144602360

About butane;5-[(2Z,4Z)-2-(4-fluoro-3-methylphenyl)hepta-2,4-dien-3-yl]-N,2,4-trimethyl-N-(3-methylbutyl)-2H-pyridin-1-amine

butane;5-[(2Z,4Z)-2-(4-fluoro-3-methylphenyl)hepta-2,4-dien-3-yl]-N,2,4-trimethyl-N-(3-methylbutyl)-2H-pyridin-1-amine (PubChem CID 144602360) has the molecular formula C31H49FN2 and a molecular weight of 468.75 g/mol. Its IUPAC name is butane;5-[(2Z,4Z)-2-(4-fluoro-3-methylphenyl)hepta-2,4-dien-3-yl]-N,2,4-trimethyl-N-(3-methylbutyl)-2H-pyridin-1-amine.

Molecular Properties

• Compound Name: butane;5-[(2Z,4Z)-2-(4-fluoro-3-methylphenyl)hepta-2,4-dien-3-yl]-N,2,4-trimethyl-N-(3-methylbutyl)-2H-pyridin-1-amine
• PubChem CID: 144602360
• Molecular Formula: C31H49FN2
• Molecular Weight: 468.75 g/mol
• Exact Mass: 468.39
• IUPAC Name: butane;5-[(2Z,4Z)-2-(4-fluoro-3-methylphenyl)hepta-2,4-dien-3-yl]-N,2,4-trimethyl-N-(3-methylbutyl)-2H-pyridin-1-amine
• SMILES: CC/C=C\C(C1=CN(N(C)CCC(C)C)C(C)C=C1C)=C(/C)c1ccc(F)c(C)c1.CCCC
• InChI: InChI=1S/C27H39FN2.C4H10/c1-9-10-11-25(23(7)24-12-13-27(28)21(5)17-24)26-18-30(22(6)16-20(26)4)29(8)15-14-19(2)3;1-3-4-2/h10-13,16-19,22H,9,14-15H2,1-8H3;3-4H2,1-2H3/b11-10-,25-23-
• InChIKey: CXNZCWKJVDZKHW-QGGCUBDGSA-N
• XLogP: 9.11
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.75
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butane;5-[(2Z,4Z)-2-(4-fluoro-3-methylphenyl)hepta-2,4-dien-3-yl]-N,2,4-trimethyl-N-(3-methylbutyl)-2H-pyridin-1-amine?

The IUPAC name of butane;5-[(2Z,4Z)-2-(4-fluoro-3-methylphenyl)hepta-2,4-dien-3-yl]-N,2,4-trimethyl-N-(3-methylbutyl)-2H-pyridin-1-amine (CID 144602360) is butane;5-[(2Z,4Z)-2-(4-fluoro-3-methylphenyl)hepta-2,4-dien-3-yl]-N,2,4-trimethyl-N-(3-methylbutyl)-2H-pyridin-1-amine.

What is the SMILES notation for butane;5-[(2Z,4Z)-2-(4-fluoro-3-methylphenyl)hepta-2,4-dien-3-yl]-N,2,4-trimethyl-N-(3-methylbutyl)-2H-pyridin-1-amine?

The canonical SMILES for butane;5-[(2Z,4Z)-2-(4-fluoro-3-methylphenyl)hepta-2,4-dien-3-yl]-N,2,4-trimethyl-N-(3-methylbutyl)-2H-pyridin-1-amine is CC/C=C\C(C1=CN(N(C)CCC(C)C)C(C)C=C1C)=C(/C)c1ccc(F)c(C)c1.CCCC.

What is the InChIKey of butane;5-[(2Z,4Z)-2-(4-fluoro-3-methylphenyl)hepta-2,4-dien-3-yl]-N,2,4-trimethyl-N-(3-methylbutyl)-2H-pyridin-1-amine?

The InChIKey is CXNZCWKJVDZKHW-QGGCUBDGSA-N. The full InChI is InChI=1S/C27H39FN2.C4H10/c1-9-10-11-25(23(7)24-12-13-27(28)21(5)17-24)26-18-30(22(6)16-20(26)4)29(8)15-14-19(2)3;1-3-4-2/h10-13,16-19,22H,9,14-15H2,1-8H3;3-4H2,1-2H3/b11-10-,25-23-;.

What are the key properties of butane;5-[(2Z,4Z)-2-(4-fluoro-3-methylphenyl)hepta-2,4-dien-3-yl]-N,2,4-trimethyl-N-(3-methylbutyl)-2H-pyridin-1-amine?

butane;5-[(2Z,4Z)-2-(4-fluoro-3-methylphenyl)hepta-2,4-dien-3-yl]-N,2,4-trimethyl-N-(3-methylbutyl)-2H-pyridin-1-amine has a molecular weight of 468.75 g/mol, XLogP of 9.11, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for butane;5-[(2Z,4Z)-2-(4-fluoro-3-methylphenyl)hepta-2,4-dien-3-yl]-N,2,4-trimethyl-N-(3-methylbutyl)-2H-pyridin-1-amine is sourced from PubChem (CID 144602360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).