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

C31H38FNO3 — CID 20804696

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

N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-pentoxy-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine (PubChem CID 20804696) has the molecular formula C31H38FNO3 and a molecular weight of 491.65 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-pentoxy-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-pentoxy-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
• PubChem CID: 20804696
• Molecular Formula: C31H38FNO3
• Molecular Weight: 491.65 g/mol
• Exact Mass: 491.28
• IUPAC Name: N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-pentoxy-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
• SMILES: CCCCCOC1C(OCCc2ccccc2)c2cc(NCc3ccc(F)cc3)ccc2OC1(C)C
• InChI: InChI=1S/C31H38FNO3/c1-4-5-9-19-35-30-29(34-20-18-23-10-7-6-8-11-23)27-21-26(16-17-28(27)36-31(30,2)3)33-22-24-12-14-25(32)15-13-24/h6-8,10-17,21,29-30,33H,4-5,9,18-20,22H2,1-3H3
• InChIKey: LMDALFABOPRUQC-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.65
LogP ≤ 5	7.48
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-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-pentoxy-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine?

The IUPAC name of N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-pentoxy-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine (CID 20804696) is N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-pentoxy-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine.

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

The canonical SMILES for N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-pentoxy-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine is CCCCCOC1C(OCCc2ccccc2)c2cc(NCc3ccc(F)cc3)ccc2OC1(C)C.

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

The InChIKey is LMDALFABOPRUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FNO3/c1-4-5-9-19-35-30-29(34-20-18-23-10-7-6-8-11-23)27-21-26(16-17-28(27)36-31(30,2)3)33-22-24-12-14-25(32)15-13-24/h6-8,10-17,21,29-30,33H,4-5,9,18-20,22H2,1-3H3.

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

N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-pentoxy-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine has a molecular weight of 491.65 g/mol, XLogP of 7.48, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-pentoxy-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 20804696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).