2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]-2-cyclopropylethanamine;ethane;8-methoxy-3-methyl-6-propa-1,2-dienylquinoline;prop-1-en-1-amine

C₄₀H₅₃FN₄O — CID 156718238

About 2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]-2-cyclopropylethanamine;ethane;8-methoxy-3-methyl-6-propa-1,2-dienylquinoline;prop-1-en-1-amine

2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]-2-cyclopropylethanamine;ethane;8-methoxy-3-methyl-6-propa-1,2-dienylquinoline;prop-1-en-1-amine (PubChem CID 156718238) has the molecular formula C₄₀H₅₃FN₄O and a molecular weight of 624.89 g/mol. Its IUPAC name is 2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]-2-cyclopropylethanamine;ethane;8-methoxy-3-methyl-6-propa-1,2-dienylquinoline;prop-1-en-1-amine.

Molecular Properties

• Compound Name: 2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]-2-cyclopropylethanamine;ethane;8-methoxy-3-methyl-6-propa-1,2-dienylquinoline;prop-1-en-1-amine
• PubChem CID: 156718238
• Molecular Formula: C₄₀H₅₃FN₄O
• Molecular Weight: 624.89 g/mol
• Exact Mass: 624.42
• IUPAC Name: 2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]-2-cyclopropylethanamine;ethane;8-methoxy-3-methyl-6-propa-1,2-dienylquinoline;prop-1-en-1-amine
• SMILES: C=C=Cc1cc(OC)c2ncc(C)cc2c1.CC.CC=CN.CCC(C)c1cc(C(CN)C2CC2)nc(-c2ccc(F)cc2)c1C
• InChI: InChI=1S/C21H27FN2.C14H13NO.C3H7N.C2H6/c1-4-13(2)18-11-20(19(12-23)15-5-6-15)24-21(14(18)3)16-7-9-17(22)10-8-16;1-4-5-11-7-12-6-10(2)9-15-14(12)13(8-11)16-3;1-2-3-4;1-2/h7-11,13,15,19H,4-6,12,23H2,1-3H3;5-9H,1H2,2-3H3;2-3H,4H2,1H3;1-2H3
• InChIKey: CEIMLXGMFGKKMF-UHFFFAOYSA-N
• XLogP: 10.02
• TPSA: 87.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.89
LogP ≤ 5	10.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]-2-cyclopropylethanamine;ethane;8-methoxy-3-methyl-6-propa-1,2-dienylquinoline;prop-1-en-1-amine?

The IUPAC name of 2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]-2-cyclopropylethanamine;ethane;8-methoxy-3-methyl-6-propa-1,2-dienylquinoline;prop-1-en-1-amine (CID 156718238) is 2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]-2-cyclopropylethanamine;ethane;8-methoxy-3-methyl-6-propa-1,2-dienylquinoline;prop-1-en-1-amine.

What is the SMILES notation for 2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]-2-cyclopropylethanamine;ethane;8-methoxy-3-methyl-6-propa-1,2-dienylquinoline;prop-1-en-1-amine?

The canonical SMILES for 2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]-2-cyclopropylethanamine;ethane;8-methoxy-3-methyl-6-propa-1,2-dienylquinoline;prop-1-en-1-amine is C=C=Cc1cc(OC)c2ncc(C)cc2c1.CC.CC=CN.CCC(C)c1cc(C(CN)C2CC2)nc(-c2ccc(F)cc2)c1C.

What is the InChIKey of 2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]-2-cyclopropylethanamine;ethane;8-methoxy-3-methyl-6-propa-1,2-dienylquinoline;prop-1-en-1-amine?

The InChIKey is CEIMLXGMFGKKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2.C14H13NO.C3H7N.C2H6/c1-4-13(2)18-11-20(19(12-23)15-5-6-15)24-21(14(18)3)16-7-9-17(22)10-8-16;1-4-5-11-7-12-6-10(2)9-15-14(12)13(8-11)16-3;1-2-3-4;1-2/h7-11,13,15,19H,4-6,12,23H2,1-3H3;5-9H,1H2,2-3H3;2-3H,4H2,1H3;1-2H3.

What are the key properties of 2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]-2-cyclopropylethanamine;ethane;8-methoxy-3-methyl-6-propa-1,2-dienylquinoline;prop-1-en-1-amine?

2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]-2-cyclopropylethanamine;ethane;8-methoxy-3-methyl-6-propa-1,2-dienylquinoline;prop-1-en-1-amine has a molecular weight of 624.89 g/mol, XLogP of 10.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]-2-cyclopropylethanamine;ethane;8-methoxy-3-methyl-6-propa-1,2-dienylquinoline;prop-1-en-1-amine is sourced from PubChem (CID 156718238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156718238 — identifiers, structure, computed properties (public domain)

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