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

C29H35NO3 — CID 20804827

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

N-ethyl-2,2-dimethyl-3-[(2-methylphenyl)methoxy]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine (PubChem CID 20804827) has the molecular formula C29H35NO3 and a molecular weight of 445.60 g/mol. Its IUPAC name is N-ethyl-2,2-dimethyl-3-[(2-methylphenyl)methoxy]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine.

Molecular Properties

• Compound Name: N-ethyl-2,2-dimethyl-3-[(2-methylphenyl)methoxy]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
• PubChem CID: 20804827
• Molecular Formula: C29H35NO3
• Molecular Weight: 445.60 g/mol
• Exact Mass: 445.26
• IUPAC Name: N-ethyl-2,2-dimethyl-3-[(2-methylphenyl)methoxy]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
• SMILES: CCNc1ccc2c(c1)C(OCCc1ccccc1)C(OCc1ccccc1C)C(C)(C)O2
• InChI: InChI=1S/C29H35NO3/c1-5-30-24-15-16-26-25(19-24)27(31-18-17-22-12-7-6-8-13-22)28(29(3,4)33-26)32-20-23-14-10-9-11-21(23)2/h6-16,19,27-28,30H,5,17-18,20H2,1-4H3
• InChIKey: RKLXALCCCGQAJU-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.60
LogP ≤ 5	6.48
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'}

Frequently Asked Questions

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

The IUPAC name of N-ethyl-2,2-dimethyl-3-[(2-methylphenyl)methoxy]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine (CID 20804827) is N-ethyl-2,2-dimethyl-3-[(2-methylphenyl)methoxy]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine.

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

The canonical SMILES for N-ethyl-2,2-dimethyl-3-[(2-methylphenyl)methoxy]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine is CCNc1ccc2c(c1)C(OCCc1ccccc1)C(OCc1ccccc1C)C(C)(C)O2.

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

The InChIKey is RKLXALCCCGQAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO3/c1-5-30-24-15-16-26-25(19-24)27(31-18-17-22-12-7-6-8-13-22)28(29(3,4)33-26)32-20-23-14-10-9-11-21(23)2/h6-16,19,27-28,30H,5,17-18,20H2,1-4H3.

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

N-ethyl-2,2-dimethyl-3-[(2-methylphenyl)methoxy]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine has a molecular weight of 445.60 g/mol, XLogP of 6.48, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-2,2-dimethyl-3-[(2-methylphenyl)methoxy]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 20804827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).