1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-methylmethanamine

C₁₂H₁₆ClNO — CID 106436789

About 1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-methylmethanamine

1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-methylmethanamine (PubChem CID 106436789) has the molecular formula C₁₂H₁₆ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is 1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-methylmethanamine.

Molecular Properties

• Compound Name: 1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-methylmethanamine
• PubChem CID: 106436789
• Molecular Formula: C₁₂H₁₆ClNO
• Molecular Weight: 225.72 g/mol
• Exact Mass: 225.09
• IUPAC Name: 1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-methylmethanamine
• SMILES: CNCc1cccc(OC/C(C)=C/Cl)c1
• InChI: InChI=1S/C12H16ClNO/c1-10(7-13)9-15-12-5-3-4-11(6-12)8-14-2/h3-7,14H,8-9H2,1-2H3/b10-7+
• InChIKey: APRBWZASJCHJRG-JXMROGBWSA-N
• XLogP: 2.93
• TPSA: 21.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	225.72
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-methylmethanamine?

The IUPAC name of 1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-methylmethanamine (CID 106436789) is 1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-methylmethanamine.

What is the SMILES notation for 1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-methylmethanamine?

The canonical SMILES for 1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-methylmethanamine is CNCc1cccc(OC/C(C)=C/Cl)c1.

What is the InChIKey of 1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-methylmethanamine?

The InChIKey is APRBWZASJCHJRG-JXMROGBWSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-10(7-13)9-15-12-5-3-4-11(6-12)8-14-2/h3-7,14H,8-9H2,1-2H3/b10-7+.

What are the key properties of 1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-methylmethanamine?

1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-methylmethanamine has a molecular weight of 225.72 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-methylmethanamine is sourced from PubChem (CID 106436789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 106436789 — identifiers, structure, computed properties (public domain)

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