4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-3,4-dihydrochromen-6-amine

C34H39NO4 — CID 20804212

About 4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-3,4-dihydrochromen-6-amine

4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-3,4-dihydrochromen-6-amine (PubChem CID 20804212) has the molecular formula C34H39NO4 and a molecular weight of 525.69 g/mol. Its IUPAC name is 4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-3,4-dihydrochromen-6-amine.

Molecular Properties

• Compound Name: 4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-3,4-dihydrochromen-6-amine
• PubChem CID: 20804212
• Molecular Formula: C34H39NO4
• Molecular Weight: 525.69 g/mol
• Exact Mass: 525.29
• IUPAC Name: 4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-3,4-dihydrochromen-6-amine
• SMILES: CCCCOC1c2cc(NCc3ccc(OC)cc3)ccc2OC(C)(C)C1OCc1ccc2ccccc2c1
• InChI: InChI=1S/C34H39NO4/c1-5-6-19-37-32-30-21-28(35-22-24-12-16-29(36-4)17-13-24)15-18-31(30)39-34(2,3)33(32)38-23-25-11-14-26-9-7-8-10-27(26)20-25/h7-18,20-21,32-33,35H,5-6,19,22-23H2,1-4H3
• InChIKey: GDVPNHCJCLKULN-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 48.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.69
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-methoxyphenyl)methyl]-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-3,4-dihydrochromen-6-amine?

The IUPAC name of 4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-3,4-dihydrochromen-6-amine (CID 20804212) is 4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-3,4-dihydrochromen-6-amine.

What is the SMILES notation for 4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-3,4-dihydrochromen-6-amine?

The canonical SMILES for 4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-3,4-dihydrochromen-6-amine is CCCCOC1c2cc(NCc3ccc(OC)cc3)ccc2OC(C)(C)C1OCc1ccc2ccccc2c1.

What is the InChIKey of 4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-3,4-dihydrochromen-6-amine?

The InChIKey is GDVPNHCJCLKULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39NO4/c1-5-6-19-37-32-30-21-28(35-22-24-12-16-29(36-4)17-13-24)15-18-31(30)39-34(2,3)33(32)38-23-25-11-14-26-9-7-8-10-27(26)20-25/h7-18,20-21,32-33,35H,5-6,19,22-23H2,1-4H3.

What are the key properties of 4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-3,4-dihydrochromen-6-amine?

4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-3,4-dihydrochromen-6-amine has a molecular weight of 525.69 g/mol, XLogP of 8.07, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 20804212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).