3-[(E)-but-2-enoxy]-2,2-dimethyl-N-[(2-methylphenyl)methyl]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine

C31H37NO3 — CID 20803733

About 3-[(E)-but-2-enoxy]-2,2-dimethyl-N-[(2-methylphenyl)methyl]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine

3-[(E)-but-2-enoxy]-2,2-dimethyl-N-[(2-methylphenyl)methyl]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine (PubChem CID 20803733) has the molecular formula C31H37NO3 and a molecular weight of 471.64 g/mol. Its IUPAC name is 3-[(E)-but-2-enoxy]-2,2-dimethyl-N-[(2-methylphenyl)methyl]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine.

Molecular Properties

• Compound Name: 3-[(E)-but-2-enoxy]-2,2-dimethyl-N-[(2-methylphenyl)methyl]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
• PubChem CID: 20803733
• Molecular Formula: C31H37NO3
• Molecular Weight: 471.64 g/mol
• Exact Mass: 471.28
• IUPAC Name: 3-[(E)-but-2-enoxy]-2,2-dimethyl-N-[(2-methylphenyl)methyl]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
• SMILES: C/C=C/COC1C(OCCc2ccccc2)c2cc(NCc3ccccc3C)ccc2OC1(C)C
• InChI: InChI=1S/C31H37NO3/c1-5-6-19-34-30-29(33-20-18-24-13-8-7-9-14-24)27-21-26(16-17-28(27)35-31(30,3)4)32-22-25-15-11-10-12-23(25)2/h5-17,21,29-30,32H,18-20,22H2,1-4H3/b6-5+
• InChIKey: ZRAZAWHPPDZWNC-AATRIKPKSA-N
• XLogP: 7.04
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.64
LogP ≤ 5	7.04
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-2-enoxy]-2,2-dimethyl-N-[(2-methylphenyl)methyl]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine?

The IUPAC name of 3-[(E)-but-2-enoxy]-2,2-dimethyl-N-[(2-methylphenyl)methyl]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine (CID 20803733) is 3-[(E)-but-2-enoxy]-2,2-dimethyl-N-[(2-methylphenyl)methyl]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine.

What is the SMILES notation for 3-[(E)-but-2-enoxy]-2,2-dimethyl-N-[(2-methylphenyl)methyl]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine?

The canonical SMILES for 3-[(E)-but-2-enoxy]-2,2-dimethyl-N-[(2-methylphenyl)methyl]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine is C/C=C/COC1C(OCCc2ccccc2)c2cc(NCc3ccccc3C)ccc2OC1(C)C.

What is the InChIKey of 3-[(E)-but-2-enoxy]-2,2-dimethyl-N-[(2-methylphenyl)methyl]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine?

The InChIKey is ZRAZAWHPPDZWNC-AATRIKPKSA-N. The full InChI is InChI=1S/C31H37NO3/c1-5-6-19-34-30-29(33-20-18-24-13-8-7-9-14-24)27-21-26(16-17-28(27)35-31(30,3)4)32-22-25-15-11-10-12-23(25)2/h5-17,21,29-30,32H,18-20,22H2,1-4H3/b6-5+.

What are the key properties of 3-[(E)-but-2-enoxy]-2,2-dimethyl-N-[(2-methylphenyl)methyl]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine?

3-[(E)-but-2-enoxy]-2,2-dimethyl-N-[(2-methylphenyl)methyl]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine has a molecular weight of 471.64 g/mol, XLogP of 7.04, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-but-2-enoxy]-2,2-dimethyl-N-[(2-methylphenyl)methyl]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 20803733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).