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

C37H43NO3 — CID 20803945

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

3-[(4-tert-butylphenyl)methoxy]-2,2-dimethyl-N-[(4-methylphenyl)methyl]-4-phenylmethoxy-3,4-dihydrochromen-6-amine (PubChem CID 20803945) has the molecular formula C37H43NO3 and a molecular weight of 549.76 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methoxy]-2,2-dimethyl-N-[(4-methylphenyl)methyl]-4-phenylmethoxy-3,4-dihydrochromen-6-amine.

Molecular Properties

• Compound Name: 3-[(4-tert-butylphenyl)methoxy]-2,2-dimethyl-N-[(4-methylphenyl)methyl]-4-phenylmethoxy-3,4-dihydrochromen-6-amine
• PubChem CID: 20803945
• Molecular Formula: C37H43NO3
• Molecular Weight: 549.76 g/mol
• Exact Mass: 549.32
• IUPAC Name: 3-[(4-tert-butylphenyl)methoxy]-2,2-dimethyl-N-[(4-methylphenyl)methyl]-4-phenylmethoxy-3,4-dihydrochromen-6-amine
• SMILES: Cc1ccc(CNc2ccc3c(c2)C(OCc2ccccc2)C(OCc2ccc(C(C)(C)C)cc2)C(C)(C)O3)cc1
• InChI: InChI=1S/C37H43NO3/c1-26-12-14-27(15-13-26)23-38-31-20-21-33-32(22-31)34(39-24-28-10-8-7-9-11-28)35(37(5,6)41-33)40-25-29-16-18-30(19-17-29)36(2,3)4/h7-22,34-35,38H,23-25H2,1-6H3
• InChIKey: XFSIWQQPOFSGDE-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.76
LogP ≤ 5	8.92
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 3-[(4-tert-butylphenyl)methoxy]-2,2-dimethyl-N-[(4-methylphenyl)methyl]-4-phenylmethoxy-3,4-dihydrochromen-6-amine?

The IUPAC name of 3-[(4-tert-butylphenyl)methoxy]-2,2-dimethyl-N-[(4-methylphenyl)methyl]-4-phenylmethoxy-3,4-dihydrochromen-6-amine (CID 20803945) is 3-[(4-tert-butylphenyl)methoxy]-2,2-dimethyl-N-[(4-methylphenyl)methyl]-4-phenylmethoxy-3,4-dihydrochromen-6-amine.

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

The canonical SMILES for 3-[(4-tert-butylphenyl)methoxy]-2,2-dimethyl-N-[(4-methylphenyl)methyl]-4-phenylmethoxy-3,4-dihydrochromen-6-amine is Cc1ccc(CNc2ccc3c(c2)C(OCc2ccccc2)C(OCc2ccc(C(C)(C)C)cc2)C(C)(C)O3)cc1.

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

The InChIKey is XFSIWQQPOFSGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43NO3/c1-26-12-14-27(15-13-26)23-38-31-20-21-33-32(22-31)34(39-24-28-10-8-7-9-11-28)35(37(5,6)41-33)40-25-29-16-18-30(19-17-29)36(2,3)4/h7-22,34-35,38H,23-25H2,1-6H3.

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

3-[(4-tert-butylphenyl)methoxy]-2,2-dimethyl-N-[(4-methylphenyl)methyl]-4-phenylmethoxy-3,4-dihydrochromen-6-amine has a molecular weight of 549.76 g/mol, XLogP of 8.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-tert-butylphenyl)methoxy]-2,2-dimethyl-N-[(4-methylphenyl)methyl]-4-phenylmethoxy-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 20803945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).