N,N-dimethyl-2-[4-[(Z)-2-phenyl-1-[4-(1,2,3,4-tetrahydronaphthalen-2-ylmethoxy)phenyl]but-1-enyl]phenoxy]ethanamine

C37H41NO2 — CID 10816090

About N,N-dimethyl-2-[4-[(Z)-2-phenyl-1-[4-(1,2,3,4-tetrahydronaphthalen-2-ylmethoxy)phenyl]but-1-enyl]phenoxy]ethanamine

N,N-dimethyl-2-[4-[(Z)-2-phenyl-1-[4-(1,2,3,4-tetrahydronaphthalen-2-ylmethoxy)phenyl]but-1-enyl]phenoxy]ethanamine (PubChem CID 10816090) has the molecular formula C37H41NO2 and a molecular weight of 531.74 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-[(Z)-2-phenyl-1-[4-(1,2,3,4-tetrahydronaphthalen-2-ylmethoxy)phenyl]but-1-enyl]phenoxy]ethanamine.

Molecular Properties

• Compound Name: N,N-dimethyl-2-[4-[(Z)-2-phenyl-1-[4-(1,2,3,4-tetrahydronaphthalen-2-ylmethoxy)phenyl]but-1-enyl]phenoxy]ethanamine
• PubChem CID: 10816090
• Molecular Formula: C37H41NO2
• Molecular Weight: 531.74 g/mol
• Exact Mass: 531.31
• IUPAC Name: N,N-dimethyl-2-[4-[(Z)-2-phenyl-1-[4-(1,2,3,4-tetrahydronaphthalen-2-ylmethoxy)phenyl]but-1-enyl]phenoxy]ethanamine
• SMILES: CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(OCC2CCc3ccccc3C2)cc1)c1ccccc1
• InChI: InChI=1S/C37H41NO2/c1-4-36(30-11-6-5-7-12-30)37(31-16-20-34(21-17-31)39-25-24-38(2)3)32-18-22-35(23-19-32)40-27-28-14-15-29-10-8-9-13-33(29)26-28/h5-13,16-23,28H,4,14-15,24-27H2,1-3H3/b37-36+
• InChIKey: JNRLAIZVUYFEBI-BSRQYYOTSA-N
• XLogP: 8.18
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.74
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-[(Z)-2-phenyl-1-[4-(1,2,3,4-tetrahydronaphthalen-2-ylmethoxy)phenyl]but-1-enyl]phenoxy]ethanamine?

The IUPAC name of N,N-dimethyl-2-[4-[(Z)-2-phenyl-1-[4-(1,2,3,4-tetrahydronaphthalen-2-ylmethoxy)phenyl]but-1-enyl]phenoxy]ethanamine (CID 10816090) is N,N-dimethyl-2-[4-[(Z)-2-phenyl-1-[4-(1,2,3,4-tetrahydronaphthalen-2-ylmethoxy)phenyl]but-1-enyl]phenoxy]ethanamine.

What is the SMILES notation for N,N-dimethyl-2-[4-[(Z)-2-phenyl-1-[4-(1,2,3,4-tetrahydronaphthalen-2-ylmethoxy)phenyl]but-1-enyl]phenoxy]ethanamine?

The canonical SMILES for N,N-dimethyl-2-[4-[(Z)-2-phenyl-1-[4-(1,2,3,4-tetrahydronaphthalen-2-ylmethoxy)phenyl]but-1-enyl]phenoxy]ethanamine is CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(OCC2CCc3ccccc3C2)cc1)c1ccccc1.

What is the InChIKey of N,N-dimethyl-2-[4-[(Z)-2-phenyl-1-[4-(1,2,3,4-tetrahydronaphthalen-2-ylmethoxy)phenyl]but-1-enyl]phenoxy]ethanamine?

The InChIKey is JNRLAIZVUYFEBI-BSRQYYOTSA-N. The full InChI is InChI=1S/C37H41NO2/c1-4-36(30-11-6-5-7-12-30)37(31-16-20-34(21-17-31)39-25-24-38(2)3)32-18-22-35(23-19-32)40-27-28-14-15-29-10-8-9-13-33(29)26-28/h5-13,16-23,28H,4,14-15,24-27H2,1-3H3/b37-36+.

What are the key properties of N,N-dimethyl-2-[4-[(Z)-2-phenyl-1-[4-(1,2,3,4-tetrahydronaphthalen-2-ylmethoxy)phenyl]but-1-enyl]phenoxy]ethanamine?

N,N-dimethyl-2-[4-[(Z)-2-phenyl-1-[4-(1,2,3,4-tetrahydronaphthalen-2-ylmethoxy)phenyl]but-1-enyl]phenoxy]ethanamine has a molecular weight of 531.74 g/mol, XLogP of 8.18, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-[4-[(Z)-2-phenyl-1-[4-(1,2,3,4-tetrahydronaphthalen-2-ylmethoxy)phenyl]but-1-enyl]phenoxy]ethanamine is sourced from PubChem (CID 10816090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).