(E)-3-(3-chloro-5-methoxy-2-methylphenyl)prop-2-en-1-amine

C₁₁H₁₄ClNO — CID 117302321

About (E)-3-(3-chloro-5-methoxy-2-methylphenyl)prop-2-en-1-amine

(E)-3-(3-chloro-5-methoxy-2-methylphenyl)prop-2-en-1-amine (PubChem CID 117302321) has the molecular formula C₁₁H₁₄ClNO and a molecular weight of 211.69 g/mol. Its IUPAC name is (E)-3-(3-chloro-5-methoxy-2-methylphenyl)prop-2-en-1-amine.

Molecular Properties

• Compound Name: (E)-3-(3-chloro-5-methoxy-2-methylphenyl)prop-2-en-1-amine
• PubChem CID: 117302321
• Molecular Formula: C₁₁H₁₄ClNO
• Molecular Weight: 211.69 g/mol
• Exact Mass: 211.08
• IUPAC Name: (E)-3-(3-chloro-5-methoxy-2-methylphenyl)prop-2-en-1-amine
• SMILES: COc1cc(Cl)c(C)c(/C=C/CN)c1
• InChI: InChI=1S/C11H14ClNO/c1-8-9(4-3-5-13)6-10(14-2)7-11(8)12/h3-4,6-7H,5,13H2,1-2H3/b4-3+
• InChIKey: CCGHDIRVANKIBJ-ONEGZZNKSA-N
• XLogP: 2.63
• TPSA: 35.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	211.69
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-5-methoxy-2-methylphenyl)prop-2-en-1-amine?

The IUPAC name of (E)-3-(3-chloro-5-methoxy-2-methylphenyl)prop-2-en-1-amine (CID 117302321) is (E)-3-(3-chloro-5-methoxy-2-methylphenyl)prop-2-en-1-amine.

What is the SMILES notation for (E)-3-(3-chloro-5-methoxy-2-methylphenyl)prop-2-en-1-amine?

The canonical SMILES for (E)-3-(3-chloro-5-methoxy-2-methylphenyl)prop-2-en-1-amine is COc1cc(Cl)c(C)c(/C=C/CN)c1.

What is the InChIKey of (E)-3-(3-chloro-5-methoxy-2-methylphenyl)prop-2-en-1-amine?

The InChIKey is CCGHDIRVANKIBJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H14ClNO/c1-8-9(4-3-5-13)6-10(14-2)7-11(8)12/h3-4,6-7H,5,13H2,1-2H3/b4-3+.

What are the key properties of (E)-3-(3-chloro-5-methoxy-2-methylphenyl)prop-2-en-1-amine?

(E)-3-(3-chloro-5-methoxy-2-methylphenyl)prop-2-en-1-amine has a molecular weight of 211.69 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3-chloro-5-methoxy-2-methylphenyl)prop-2-en-1-amine is sourced from PubChem (CID 117302321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 117302321 — identifiers, structure, computed properties (public domain)

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