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

C34H37NO3 — CID 20804725

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

N-benzyl-2,2-dimethyl-3-[(4-methylphenyl)methoxy]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine (PubChem CID 20804725) has the molecular formula C34H37NO3 and a molecular weight of 507.67 g/mol. Its IUPAC name is N-benzyl-2,2-dimethyl-3-[(4-methylphenyl)methoxy]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine.

Molecular Properties

• Compound Name: N-benzyl-2,2-dimethyl-3-[(4-methylphenyl)methoxy]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
• PubChem CID: 20804725
• Molecular Formula: C34H37NO3
• Molecular Weight: 507.67 g/mol
• Exact Mass: 507.28
• IUPAC Name: N-benzyl-2,2-dimethyl-3-[(4-methylphenyl)methoxy]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
• SMILES: Cc1ccc(COC2C(OCCc3ccccc3)c3cc(NCc4ccccc4)ccc3OC2(C)C)cc1
• InChI: InChI=1S/C34H37NO3/c1-25-14-16-28(17-15-25)24-37-33-32(36-21-20-26-10-6-4-7-11-26)30-22-29(18-19-31(30)38-34(33,2)3)35-23-27-12-8-5-9-13-27/h4-19,22,32-33,35H,20-21,23-24H2,1-3H3
• InChIKey: XQWGDOXGHAWJAE-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.67
LogP ≤ 5	7.66
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-benzyl-2,2-dimethyl-3-[(4-methylphenyl)methoxy]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine?

The IUPAC name of N-benzyl-2,2-dimethyl-3-[(4-methylphenyl)methoxy]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine (CID 20804725) is N-benzyl-2,2-dimethyl-3-[(4-methylphenyl)methoxy]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine.

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

The canonical SMILES for N-benzyl-2,2-dimethyl-3-[(4-methylphenyl)methoxy]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine is Cc1ccc(COC2C(OCCc3ccccc3)c3cc(NCc4ccccc4)ccc3OC2(C)C)cc1.

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

The InChIKey is XQWGDOXGHAWJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37NO3/c1-25-14-16-28(17-15-25)24-37-33-32(36-21-20-26-10-6-4-7-11-26)30-22-29(18-19-31(30)38-34(33,2)3)35-23-27-12-8-5-9-13-27/h4-19,22,32-33,35H,20-21,23-24H2,1-3H3.

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

N-benzyl-2,2-dimethyl-3-[(4-methylphenyl)methoxy]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine has a molecular weight of 507.67 g/mol, XLogP of 7.66, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2,2-dimethyl-3-[(4-methylphenyl)methoxy]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 20804725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).