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

C30H37NO3 — CID 20804372

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

2,2-dimethyl-3-[(4-methylphenyl)methoxy]-N-[(4-methylphenyl)methyl]-4-propan-2-yloxy-3,4-dihydrochromen-6-amine (PubChem CID 20804372) has the molecular formula C30H37NO3 and a molecular weight of 459.63 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(4-methylphenyl)methoxy]-N-[(4-methylphenyl)methyl]-4-propan-2-yloxy-3,4-dihydrochromen-6-amine.

Molecular Properties

• Compound Name: 2,2-dimethyl-3-[(4-methylphenyl)methoxy]-N-[(4-methylphenyl)methyl]-4-propan-2-yloxy-3,4-dihydrochromen-6-amine
• PubChem CID: 20804372
• Molecular Formula: C30H37NO3
• Molecular Weight: 459.63 g/mol
• Exact Mass: 459.28
• IUPAC Name: 2,2-dimethyl-3-[(4-methylphenyl)methoxy]-N-[(4-methylphenyl)methyl]-4-propan-2-yloxy-3,4-dihydrochromen-6-amine
• SMILES: Cc1ccc(CNc2ccc3c(c2)C(OC(C)C)C(OCc2ccc(C)cc2)C(C)(C)O3)cc1
• InChI: InChI=1S/C30H37NO3/c1-20(2)33-28-26-17-25(31-18-23-11-7-21(3)8-12-23)15-16-27(26)34-30(5,6)29(28)32-19-24-13-9-22(4)10-14-24/h7-17,20,28-29,31H,18-19H2,1-6H3
• InChIKey: JLHPTAPNNLINJU-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.63
LogP ≤ 5	7.14
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 2,2-dimethyl-3-[(4-methylphenyl)methoxy]-N-[(4-methylphenyl)methyl]-4-propan-2-yloxy-3,4-dihydrochromen-6-amine?

The IUPAC name of 2,2-dimethyl-3-[(4-methylphenyl)methoxy]-N-[(4-methylphenyl)methyl]-4-propan-2-yloxy-3,4-dihydrochromen-6-amine (CID 20804372) is 2,2-dimethyl-3-[(4-methylphenyl)methoxy]-N-[(4-methylphenyl)methyl]-4-propan-2-yloxy-3,4-dihydrochromen-6-amine.

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

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

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

The InChIKey is JLHPTAPNNLINJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO3/c1-20(2)33-28-26-17-25(31-18-23-11-7-21(3)8-12-23)15-16-27(26)34-30(5,6)29(28)32-19-24-13-9-22(4)10-14-24/h7-17,20,28-29,31H,18-19H2,1-6H3.

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

2,2-dimethyl-3-[(4-methylphenyl)methoxy]-N-[(4-methylphenyl)methyl]-4-propan-2-yloxy-3,4-dihydrochromen-6-amine has a molecular weight of 459.63 g/mol, XLogP of 7.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-3-[(4-methylphenyl)methoxy]-N-[(4-methylphenyl)methyl]-4-propan-2-yloxy-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 20804372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).