N-benzyl-4-butoxy-3-[(4-fluorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromen-6-amine

C29H34FNO3 — CID 20804802

About N-benzyl-4-butoxy-3-[(4-fluorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromen-6-amine

N-benzyl-4-butoxy-3-[(4-fluorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromen-6-amine (PubChem CID 20804802) has the molecular formula C29H34FNO3 and a molecular weight of 463.59 g/mol. Its IUPAC name is N-benzyl-4-butoxy-3-[(4-fluorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromen-6-amine.

Molecular Properties

• Compound Name: N-benzyl-4-butoxy-3-[(4-fluorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromen-6-amine
• PubChem CID: 20804802
• Molecular Formula: C29H34FNO3
• Molecular Weight: 463.59 g/mol
• Exact Mass: 463.25
• IUPAC Name: N-benzyl-4-butoxy-3-[(4-fluorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromen-6-amine
• SMILES: CCCCOC1c2cc(NCc3ccccc3)ccc2OC(C)(C)C1OCc1ccc(F)cc1
• InChI: InChI=1S/C29H34FNO3/c1-4-5-17-32-27-25-18-24(31-19-21-9-7-6-8-10-21)15-16-26(25)34-29(2,3)28(27)33-20-22-11-13-23(30)14-12-22/h6-16,18,27-28,31H,4-5,17,19-20H2,1-3H3
• InChIKey: PJRJXWYHEAJDPN-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.59
LogP ≤ 5	7.05
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'}

Frequently Asked Questions

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

The IUPAC name of N-benzyl-4-butoxy-3-[(4-fluorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromen-6-amine (CID 20804802) is N-benzyl-4-butoxy-3-[(4-fluorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromen-6-amine.

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

The canonical SMILES for N-benzyl-4-butoxy-3-[(4-fluorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromen-6-amine is CCCCOC1c2cc(NCc3ccccc3)ccc2OC(C)(C)C1OCc1ccc(F)cc1.

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

The InChIKey is PJRJXWYHEAJDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FNO3/c1-4-5-17-32-27-25-18-24(31-19-21-9-7-6-8-10-21)15-16-26(25)34-29(2,3)28(27)33-20-22-11-13-23(30)14-12-22/h6-16,18,27-28,31H,4-5,17,19-20H2,1-3H3.

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

N-benzyl-4-butoxy-3-[(4-fluorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromen-6-amine has a molecular weight of 463.59 g/mol, XLogP of 7.05, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-butoxy-3-[(4-fluorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 20804802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).