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

C30H36ClNO3 — CID 20803400

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

N-[(4-tert-butylphenyl)methyl]-3-[(2-chlorophenyl)methoxy]-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine (PubChem CID 20803400) has the molecular formula C30H36ClNO3 and a molecular weight of 494.08 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-3-[(2-chlorophenyl)methoxy]-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine.

Molecular Properties

• Compound Name: N-[(4-tert-butylphenyl)methyl]-3-[(2-chlorophenyl)methoxy]-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine
• PubChem CID: 20803400
• Molecular Formula: C30H36ClNO3
• Molecular Weight: 494.08 g/mol
• Exact Mass: 493.24
• IUPAC Name: N-[(4-tert-butylphenyl)methyl]-3-[(2-chlorophenyl)methoxy]-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine
• SMILES: COC1c2cc(NCc3ccc(C(C)(C)C)cc3)ccc2OC(C)(C)C1OCc1ccccc1Cl
• InChI: InChI=1S/C30H36ClNO3/c1-29(2,3)22-13-11-20(12-14-22)18-32-23-15-16-26-24(17-23)27(33-6)28(30(4,5)35-26)34-19-21-9-7-8-10-25(21)31/h7-17,27-28,32H,18-19H2,1-6H3
• InChIKey: BAOBMLUYLQVNOD-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.08
LogP ≤ 5	7.69
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-[(4-tert-butylphenyl)methyl]-3-[(2-chlorophenyl)methoxy]-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine?

The IUPAC name of N-[(4-tert-butylphenyl)methyl]-3-[(2-chlorophenyl)methoxy]-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine (CID 20803400) is N-[(4-tert-butylphenyl)methyl]-3-[(2-chlorophenyl)methoxy]-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine.

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

The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-3-[(2-chlorophenyl)methoxy]-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine is COC1c2cc(NCc3ccc(C(C)(C)C)cc3)ccc2OC(C)(C)C1OCc1ccccc1Cl.

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

The InChIKey is BAOBMLUYLQVNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClNO3/c1-29(2,3)22-13-11-20(12-14-22)18-32-23-15-16-26-24(17-23)27(33-6)28(30(4,5)35-26)34-19-21-9-7-8-10-25(21)31/h7-17,27-28,32H,18-19H2,1-6H3.

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

N-[(4-tert-butylphenyl)methyl]-3-[(2-chlorophenyl)methoxy]-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine has a molecular weight of 494.08 g/mol, XLogP of 7.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-tert-butylphenyl)methyl]-3-[(2-chlorophenyl)methoxy]-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 20803400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).