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

C27H30ClNO3 — CID 20803493

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

3-[(3-chlorophenyl)methoxy]-4-methoxy-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine (PubChem CID 20803493) has the molecular formula C27H30ClNO3 and a molecular weight of 451.99 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methoxy]-4-methoxy-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine.

Molecular Properties

• Compound Name: 3-[(3-chlorophenyl)methoxy]-4-methoxy-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine
• PubChem CID: 20803493
• Molecular Formula: C27H30ClNO3
• Molecular Weight: 451.99 g/mol
• Exact Mass: 451.19
• IUPAC Name: 3-[(3-chlorophenyl)methoxy]-4-methoxy-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine
• SMILES: COC1c2cc(NCc3ccc(C)cc3)ccc2OC(C)(C)C1OCc1cccc(Cl)c1
• InChI: InChI=1S/C27H30ClNO3/c1-18-8-10-19(11-9-18)16-29-22-12-13-24-23(15-22)25(30-4)26(27(2,3)32-24)31-17-20-6-5-7-21(28)14-20/h5-15,25-26,29H,16-17H2,1-4H3
• InChIKey: IWEUSILPWVXPIX-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.99
LogP ≤ 5	6.70
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-[(3-chlorophenyl)methoxy]-4-methoxy-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine?

The IUPAC name of 3-[(3-chlorophenyl)methoxy]-4-methoxy-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine (CID 20803493) is 3-[(3-chlorophenyl)methoxy]-4-methoxy-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine.

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

The canonical SMILES for 3-[(3-chlorophenyl)methoxy]-4-methoxy-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine is COC1c2cc(NCc3ccc(C)cc3)ccc2OC(C)(C)C1OCc1cccc(Cl)c1.

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

The InChIKey is IWEUSILPWVXPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClNO3/c1-18-8-10-19(11-9-18)16-29-22-12-13-24-23(15-22)25(30-4)26(27(2,3)32-24)31-17-20-6-5-7-21(28)14-20/h5-15,25-26,29H,16-17H2,1-4H3.

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

3-[(3-chlorophenyl)methoxy]-4-methoxy-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine has a molecular weight of 451.99 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-chlorophenyl)methoxy]-4-methoxy-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 20803493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).