N-[[3-methoxy-4-[[3-[[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methyl]-3-methylbutan-1-amine

C34H48N2O4 — CID 44531084

About N-[[3-methoxy-4-[[3-[[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methyl]-3-methylbutan-1-amine

N-[[3-methoxy-4-[[3-[[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methyl]-3-methylbutan-1-amine (PubChem CID 44531084) has the molecular formula C34H48N2O4 and a molecular weight of 548.77 g/mol. Its IUPAC name is N-[[3-methoxy-4-[[3-[[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methyl]-3-methylbutan-1-amine.

Molecular Properties

• Compound Name: N-[[3-methoxy-4-[[3-[[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methyl]-3-methylbutan-1-amine
• PubChem CID: 44531084
• Molecular Formula: C34H48N2O4
• Molecular Weight: 548.77 g/mol
• Exact Mass: 548.36
• IUPAC Name: N-[[3-methoxy-4-[[3-[[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methyl]-3-methylbutan-1-amine
• SMILES: COc1cc(CNCCC(C)C)ccc1OCc1cccc(COc2ccc(CNCCC(C)C)cc2OC)c1
• InChI: InChI=1S/C34H48N2O4/c1-25(2)14-16-35-21-27-10-12-31(33(19-27)37-5)39-23-29-8-7-9-30(18-29)24-40-32-13-11-28(20-34(32)38-6)22-36-17-15-26(3)4/h7-13,18-20,25-26,35-36H,14-17,21-24H2,1-6H3
• InChIKey: ZGISXYLEPZKJGO-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 60.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.77
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-[[3-[[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methyl]-3-methylbutan-1-amine?

The IUPAC name of N-[[3-methoxy-4-[[3-[[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methyl]-3-methylbutan-1-amine (CID 44531084) is N-[[3-methoxy-4-[[3-[[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methyl]-3-methylbutan-1-amine.

What is the SMILES notation for N-[[3-methoxy-4-[[3-[[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methyl]-3-methylbutan-1-amine?

The canonical SMILES for N-[[3-methoxy-4-[[3-[[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methyl]-3-methylbutan-1-amine is COc1cc(CNCCC(C)C)ccc1OCc1cccc(COc2ccc(CNCCC(C)C)cc2OC)c1.

What is the InChIKey of N-[[3-methoxy-4-[[3-[[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methyl]-3-methylbutan-1-amine?

The InChIKey is ZGISXYLEPZKJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N2O4/c1-25(2)14-16-35-21-27-10-12-31(33(19-27)37-5)39-23-29-8-7-9-30(18-29)24-40-32-13-11-28(20-34(32)38-6)22-36-17-15-26(3)4/h7-13,18-20,25-26,35-36H,14-17,21-24H2,1-6H3.

What are the key properties of N-[[3-methoxy-4-[[3-[[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methyl]-3-methylbutan-1-amine?

N-[[3-methoxy-4-[[3-[[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methyl]-3-methylbutan-1-amine has a molecular weight of 548.77 g/mol, XLogP of 7.13, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-methoxy-4-[[3-[[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methyl]-3-methylbutan-1-amine is sourced from PubChem (CID 44531084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).