4-butoxy-N-[(3-fluorophenyl)methyl]-2,2-dimethyl-3-prop-2-enoxy-3,4-dihydrochromen-6-amine

C25H32FNO3 — CID 20803637

About 4-butoxy-N-[(3-fluorophenyl)methyl]-2,2-dimethyl-3-prop-2-enoxy-3,4-dihydrochromen-6-amine

4-butoxy-N-[(3-fluorophenyl)methyl]-2,2-dimethyl-3-prop-2-enoxy-3,4-dihydrochromen-6-amine (PubChem CID 20803637) has the molecular formula C25H32FNO3 and a molecular weight of 413.53 g/mol. Its IUPAC name is 4-butoxy-N-[(3-fluorophenyl)methyl]-2,2-dimethyl-3-prop-2-enoxy-3,4-dihydrochromen-6-amine.

Molecular Properties

• Compound Name: 4-butoxy-N-[(3-fluorophenyl)methyl]-2,2-dimethyl-3-prop-2-enoxy-3,4-dihydrochromen-6-amine
• PubChem CID: 20803637
• Molecular Formula: C25H32FNO3
• Molecular Weight: 413.53 g/mol
• Exact Mass: 413.24
• IUPAC Name: 4-butoxy-N-[(3-fluorophenyl)methyl]-2,2-dimethyl-3-prop-2-enoxy-3,4-dihydrochromen-6-amine
• SMILES: C=CCOC1C(OCCCC)c2cc(NCc3cccc(F)c3)ccc2OC1(C)C
• InChI: InChI=1S/C25H32FNO3/c1-5-7-14-28-23-21-16-20(27-17-18-9-8-10-19(26)15-18)11-12-22(21)30-25(3,4)24(23)29-13-6-2/h6,8-12,15-16,23-24,27H,2,5,7,13-14,17H2,1,3-4H3
• InChIKey: NDIQRMMSIPQHIM-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.53
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[(3-fluorophenyl)methyl]-2,2-dimethyl-3-prop-2-enoxy-3,4-dihydrochromen-6-amine?

The IUPAC name of 4-butoxy-N-[(3-fluorophenyl)methyl]-2,2-dimethyl-3-prop-2-enoxy-3,4-dihydrochromen-6-amine (CID 20803637) is 4-butoxy-N-[(3-fluorophenyl)methyl]-2,2-dimethyl-3-prop-2-enoxy-3,4-dihydrochromen-6-amine.

What is the SMILES notation for 4-butoxy-N-[(3-fluorophenyl)methyl]-2,2-dimethyl-3-prop-2-enoxy-3,4-dihydrochromen-6-amine?

The canonical SMILES for 4-butoxy-N-[(3-fluorophenyl)methyl]-2,2-dimethyl-3-prop-2-enoxy-3,4-dihydrochromen-6-amine is C=CCOC1C(OCCCC)c2cc(NCc3cccc(F)c3)ccc2OC1(C)C.

What is the InChIKey of 4-butoxy-N-[(3-fluorophenyl)methyl]-2,2-dimethyl-3-prop-2-enoxy-3,4-dihydrochromen-6-amine?

The InChIKey is NDIQRMMSIPQHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FNO3/c1-5-7-14-28-23-21-16-20(27-17-18-9-8-10-19(26)15-18)11-12-22(21)30-25(3,4)24(23)29-13-6-2/h6,8-12,15-16,23-24,27H,2,5,7,13-14,17H2,1,3-4H3.

What are the key properties of 4-butoxy-N-[(3-fluorophenyl)methyl]-2,2-dimethyl-3-prop-2-enoxy-3,4-dihydrochromen-6-amine?

4-butoxy-N-[(3-fluorophenyl)methyl]-2,2-dimethyl-3-prop-2-enoxy-3,4-dihydrochromen-6-amine has a molecular weight of 413.53 g/mol, XLogP of 6.04, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxy-N-[(3-fluorophenyl)methyl]-2,2-dimethyl-3-prop-2-enoxy-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 20803637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).