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

C27H38ClNO3 — CID 20804192

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

4-butoxy-N-[(3-chlorophenyl)methyl]-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine (PubChem CID 20804192) has the molecular formula C27H38ClNO3 and a molecular weight of 460.06 g/mol. Its IUPAC name is 4-butoxy-N-[(3-chlorophenyl)methyl]-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine.

Molecular Properties

• Compound Name: 4-butoxy-N-[(3-chlorophenyl)methyl]-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine
• PubChem CID: 20804192
• Molecular Formula: C27H38ClNO3
• Molecular Weight: 460.06 g/mol
• Exact Mass: 459.25
• IUPAC Name: 4-butoxy-N-[(3-chlorophenyl)methyl]-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine
• SMILES: CCCCCOC1C(OCCCC)c2cc(NCc3cccc(Cl)c3)ccc2OC1(C)C
• InChI: InChI=1S/C27H38ClNO3/c1-5-7-9-16-31-26-25(30-15-8-6-2)23-18-22(13-14-24(23)32-27(26,3)4)29-19-20-11-10-12-21(28)17-20/h10-14,17-18,25-26,29H,5-9,15-16,19H2,1-4H3
• InChIKey: WHHSZOZUTVUWCZ-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.06
LogP ≤ 5	7.56
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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[(3-chlorophenyl)methyl]-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine?

The IUPAC name of 4-butoxy-N-[(3-chlorophenyl)methyl]-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine (CID 20804192) is 4-butoxy-N-[(3-chlorophenyl)methyl]-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine.

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

The canonical SMILES for 4-butoxy-N-[(3-chlorophenyl)methyl]-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine is CCCCCOC1C(OCCCC)c2cc(NCc3cccc(Cl)c3)ccc2OC1(C)C.

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

The InChIKey is WHHSZOZUTVUWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38ClNO3/c1-5-7-9-16-31-26-25(30-15-8-6-2)23-18-22(13-14-24(23)32-27(26,3)4)29-19-20-11-10-12-21(28)17-20/h10-14,17-18,25-26,29H,5-9,15-16,19H2,1-4H3.

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

4-butoxy-N-[(3-chlorophenyl)methyl]-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine has a molecular weight of 460.06 g/mol, XLogP of 7.56, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxy-N-[(3-chlorophenyl)methyl]-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 20804192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).