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

C27H30FNO3 — CID 20804693

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

N-[(3-fluorophenyl)methyl]-4-methoxy-2,2-dimethyl-3-[(4-methylphenyl)methoxy]-3,4-dihydrochromen-6-amine (PubChem CID 20804693) has the molecular formula C27H30FNO3 and a molecular weight of 435.54 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-4-methoxy-2,2-dimethyl-3-[(4-methylphenyl)methoxy]-3,4-dihydrochromen-6-amine.

Molecular Properties

• Compound Name: N-[(3-fluorophenyl)methyl]-4-methoxy-2,2-dimethyl-3-[(4-methylphenyl)methoxy]-3,4-dihydrochromen-6-amine
• PubChem CID: 20804693
• Molecular Formula: C27H30FNO3
• Molecular Weight: 435.54 g/mol
• Exact Mass: 435.22
• IUPAC Name: N-[(3-fluorophenyl)methyl]-4-methoxy-2,2-dimethyl-3-[(4-methylphenyl)methoxy]-3,4-dihydrochromen-6-amine
• SMILES: COC1c2cc(NCc3cccc(F)c3)ccc2OC(C)(C)C1OCc1ccc(C)cc1
• InChI: InChI=1S/C27H30FNO3/c1-18-8-10-19(11-9-18)17-31-26-25(30-4)23-15-22(12-13-24(23)32-27(26,2)3)29-16-20-6-5-7-21(28)14-20/h5-15,25-26,29H,16-17H2,1-4H3
• InChIKey: UYNKAHAWBJCMCK-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.54
LogP ≤ 5	6.19
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'}

Frequently Asked Questions

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

The IUPAC name of N-[(3-fluorophenyl)methyl]-4-methoxy-2,2-dimethyl-3-[(4-methylphenyl)methoxy]-3,4-dihydrochromen-6-amine (CID 20804693) is N-[(3-fluorophenyl)methyl]-4-methoxy-2,2-dimethyl-3-[(4-methylphenyl)methoxy]-3,4-dihydrochromen-6-amine.

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

The canonical SMILES for N-[(3-fluorophenyl)methyl]-4-methoxy-2,2-dimethyl-3-[(4-methylphenyl)methoxy]-3,4-dihydrochromen-6-amine is COC1c2cc(NCc3cccc(F)c3)ccc2OC(C)(C)C1OCc1ccc(C)cc1.

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

The InChIKey is UYNKAHAWBJCMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO3/c1-18-8-10-19(11-9-18)17-31-26-25(30-4)23-15-22(12-13-24(23)32-27(26,2)3)29-16-20-6-5-7-21(28)14-20/h5-15,25-26,29H,16-17H2,1-4H3.

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

N-[(3-fluorophenyl)methyl]-4-methoxy-2,2-dimethyl-3-[(4-methylphenyl)methoxy]-3,4-dihydrochromen-6-amine has a molecular weight of 435.54 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-fluorophenyl)methyl]-4-methoxy-2,2-dimethyl-3-[(4-methylphenyl)methoxy]-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 20804693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).