3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]-1-cyclopentylpropan-1-amine

C28H29ClN2O — CID 69065044

About 3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]-1-cyclopentylpropan-1-amine

3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]-1-cyclopentylpropan-1-amine (PubChem CID 69065044) has the molecular formula C28H29ClN2O and a molecular weight of 445.01 g/mol. Its IUPAC name is 3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]-1-cyclopentylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]-1-cyclopentylpropan-1-amine
• PubChem CID: 69065044
• Molecular Formula: C28H29ClN2O
• Molecular Weight: 445.01 g/mol
• Exact Mass: 444.20
• IUPAC Name: 3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]-1-cyclopentylpropan-1-amine
• SMILES: Cc1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCC(N)C1CCCC1
• InChI: InChI=1S/C28H29ClN2O/c1-20-18-21(7-15-28(20)32-17-16-27(30)23-4-2-3-5-23)6-13-26-14-10-24(19-31-26)22-8-11-25(29)12-9-22/h7-12,14-15,18-19,23,27H,2-5,16-17,30H2,1H3
• InChIKey: JOCHTFQDMNNBIK-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 48.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.01
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]-1-cyclopentylpropan-1-amine?

The IUPAC name of 3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]-1-cyclopentylpropan-1-amine (CID 69065044) is 3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]-1-cyclopentylpropan-1-amine.

What is the SMILES notation for 3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]-1-cyclopentylpropan-1-amine?

The canonical SMILES for 3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]-1-cyclopentylpropan-1-amine is Cc1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCC(N)C1CCCC1.

What is the InChIKey of 3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]-1-cyclopentylpropan-1-amine?

The InChIKey is JOCHTFQDMNNBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O/c1-20-18-21(7-15-28(20)32-17-16-27(30)23-4-2-3-5-23)6-13-26-14-10-24(19-31-26)22-8-11-25(29)12-9-22/h7-12,14-15,18-19,23,27H,2-5,16-17,30H2,1H3.

What are the key properties of 3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]-1-cyclopentylpropan-1-amine?

3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]-1-cyclopentylpropan-1-amine has a molecular weight of 445.01 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]-1-cyclopentylpropan-1-amine is sourced from PubChem (CID 69065044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).