1-ethyl-2-methylbenzene;(E)-N-[1-[3-methyl-5-[(2-methylphenyl)methoxy]phenyl]ethenyl]but-2-en-2-amine;prop-1-ene

C₃₃H₄₃NO — CID 142213415

About 1-ethyl-2-methylbenzene;(E)-N-[1-[3-methyl-5-[(2-methylphenyl)methoxy]phenyl]ethenyl]but-2-en-2-amine;prop-1-ene

1-ethyl-2-methylbenzene;(E)-N-[1-[3-methyl-5-[(2-methylphenyl)methoxy]phenyl]ethenyl]but-2-en-2-amine;prop-1-ene (PubChem CID 142213415) has the molecular formula C₃₃H₄₃NO and a molecular weight of 469.71 g/mol. Its IUPAC name is 1-ethyl-2-methylbenzene;(E)-N-[1-[3-methyl-5-[(2-methylphenyl)methoxy]phenyl]ethenyl]but-2-en-2-amine;prop-1-ene.

Molecular Properties

• Compound Name: 1-ethyl-2-methylbenzene;(E)-N-[1-[3-methyl-5-[(2-methylphenyl)methoxy]phenyl]ethenyl]but-2-en-2-amine;prop-1-ene
• PubChem CID: 142213415
• Molecular Formula: C₃₃H₄₃NO
• Molecular Weight: 469.71 g/mol
• Exact Mass: 469.33
• IUPAC Name: 1-ethyl-2-methylbenzene;(E)-N-[1-[3-methyl-5-[(2-methylphenyl)methoxy]phenyl]ethenyl]but-2-en-2-amine;prop-1-ene
• SMILES: C=C(N/C(C)=C/C)c1cc(C)cc(OCc2ccccc2C)c1.C=CC.CCc1ccccc1C
• InChI: InChI=1S/C21H25NO.C9H12.C3H6/c1-6-17(4)22-18(5)20-11-15(2)12-21(13-20)23-14-19-10-8-7-9-16(19)3;1-3-9-7-5-4-6-8(9)2;1-3-2/h6-13,22H,5,14H2,1-4H3;4-7H,3H2,1-2H3;3H,1H2,2H3/b17-6+
• InChIKey: YDPFPYCZINCVBH-YACDSFRISA-N
• XLogP: 9.12
• TPSA: 21.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.71
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-methylbenzene;(E)-N-[1-[3-methyl-5-[(2-methylphenyl)methoxy]phenyl]ethenyl]but-2-en-2-amine;prop-1-ene?

The IUPAC name of 1-ethyl-2-methylbenzene;(E)-N-[1-[3-methyl-5-[(2-methylphenyl)methoxy]phenyl]ethenyl]but-2-en-2-amine;prop-1-ene (CID 142213415) is 1-ethyl-2-methylbenzene;(E)-N-[1-[3-methyl-5-[(2-methylphenyl)methoxy]phenyl]ethenyl]but-2-en-2-amine;prop-1-ene.

What is the SMILES notation for 1-ethyl-2-methylbenzene;(E)-N-[1-[3-methyl-5-[(2-methylphenyl)methoxy]phenyl]ethenyl]but-2-en-2-amine;prop-1-ene?

The canonical SMILES for 1-ethyl-2-methylbenzene;(E)-N-[1-[3-methyl-5-[(2-methylphenyl)methoxy]phenyl]ethenyl]but-2-en-2-amine;prop-1-ene is C=C(N/C(C)=C/C)c1cc(C)cc(OCc2ccccc2C)c1.C=CC.CCc1ccccc1C.

What is the InChIKey of 1-ethyl-2-methylbenzene;(E)-N-[1-[3-methyl-5-[(2-methylphenyl)methoxy]phenyl]ethenyl]but-2-en-2-amine;prop-1-ene?

The InChIKey is YDPFPYCZINCVBH-YACDSFRISA-N. The full InChI is InChI=1S/C21H25NO.C9H12.C3H6/c1-6-17(4)22-18(5)20-11-15(2)12-21(13-20)23-14-19-10-8-7-9-16(19)3;1-3-9-7-5-4-6-8(9)2;1-3-2/h6-13,22H,5,14H2,1-4H3;4-7H,3H2,1-2H3;3H,1H2,2H3/b17-6+;;.

What are the key properties of 1-ethyl-2-methylbenzene;(E)-N-[1-[3-methyl-5-[(2-methylphenyl)methoxy]phenyl]ethenyl]but-2-en-2-amine;prop-1-ene?

1-ethyl-2-methylbenzene;(E)-N-[1-[3-methyl-5-[(2-methylphenyl)methoxy]phenyl]ethenyl]but-2-en-2-amine;prop-1-ene has a molecular weight of 469.71 g/mol, XLogP of 9.12, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-methylbenzene;(E)-N-[1-[3-methyl-5-[(2-methylphenyl)methoxy]phenyl]ethenyl]but-2-en-2-amine;prop-1-ene is sourced from PubChem (CID 142213415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142213415 — identifiers, structure, computed properties (public domain)

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