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

C33H42FNO3 — CID 20804145

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

4-butoxy-N-[(4-tert-butylphenyl)methyl]-3-[(4-fluorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromen-6-amine (PubChem CID 20804145) has the molecular formula C33H42FNO3 and a molecular weight of 519.70 g/mol. Its IUPAC name is 4-butoxy-N-[(4-tert-butylphenyl)methyl]-3-[(4-fluorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromen-6-amine.

Molecular Properties

• Compound Name: 4-butoxy-N-[(4-tert-butylphenyl)methyl]-3-[(4-fluorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromen-6-amine
• PubChem CID: 20804145
• Molecular Formula: C33H42FNO3
• Molecular Weight: 519.70 g/mol
• Exact Mass: 519.31
• IUPAC Name: 4-butoxy-N-[(4-tert-butylphenyl)methyl]-3-[(4-fluorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromen-6-amine
• SMILES: CCCCOC1c2cc(NCc3ccc(C(C)(C)C)cc3)ccc2OC(C)(C)C1OCc1ccc(F)cc1
• InChI: InChI=1S/C33H42FNO3/c1-7-8-19-36-30-28-20-27(35-21-23-9-13-25(14-10-23)32(2,3)4)17-18-29(28)38-33(5,6)31(30)37-22-24-11-15-26(34)16-12-24/h9-18,20,30-31,35H,7-8,19,21-22H2,1-6H3
• InChIKey: IEZABYBDOQQGNM-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.70
LogP ≤ 5	8.35
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 4-butoxy-N-[(4-tert-butylphenyl)methyl]-3-[(4-fluorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromen-6-amine?

The IUPAC name of 4-butoxy-N-[(4-tert-butylphenyl)methyl]-3-[(4-fluorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromen-6-amine (CID 20804145) is 4-butoxy-N-[(4-tert-butylphenyl)methyl]-3-[(4-fluorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromen-6-amine.

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

The canonical SMILES for 4-butoxy-N-[(4-tert-butylphenyl)methyl]-3-[(4-fluorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromen-6-amine is CCCCOC1c2cc(NCc3ccc(C(C)(C)C)cc3)ccc2OC(C)(C)C1OCc1ccc(F)cc1.

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

The InChIKey is IEZABYBDOQQGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42FNO3/c1-7-8-19-36-30-28-20-27(35-21-23-9-13-25(14-10-23)32(2,3)4)17-18-29(28)38-33(5,6)31(30)37-22-24-11-15-26(34)16-12-24/h9-18,20,30-31,35H,7-8,19,21-22H2,1-6H3.

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

4-butoxy-N-[(4-tert-butylphenyl)methyl]-3-[(4-fluorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromen-6-amine has a molecular weight of 519.70 g/mol, XLogP of 8.35, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxy-N-[(4-tert-butylphenyl)methyl]-3-[(4-fluorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 20804145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).