3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]propan-1-ol;hydrochloride

C23H24Cl2N2O — CID 118037249

About 3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]propan-1-ol;hydrochloride

3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]propan-1-ol;hydrochloride (PubChem CID 118037249) has the molecular formula C23H24Cl2N2O and a molecular weight of 415.36 g/mol. Its IUPAC name is 3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]propan-1-ol;hydrochloride.

Molecular Properties

• Compound Name: 3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]propan-1-ol;hydrochloride
• PubChem CID: 118037249
• Molecular Formula: C23H24Cl2N2O
• Molecular Weight: 415.36 g/mol
• Exact Mass: 414.13
• IUPAC Name: 3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]propan-1-ol;hydrochloride
• SMILES: Cl.OCCCc1ccc(Nc2cc(-c3cccc(Cl)c3)nc3c2CCC3)cc1
• InChI: InChI=1S/C23H23ClN2O.ClH/c24-18-6-1-5-17(14-18)22-15-23(20-7-2-8-21(20)26-22)25-19-11-9-16(10-12-19)4-3-13-27;/h1,5-6,9-12,14-15,27H,2-4,7-8,13H2,(H,25,26);1H
• InChIKey: NEGFEYSZVCGVPA-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 45.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.36
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]propan-1-ol;hydrochloride?

The IUPAC name of 3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]propan-1-ol;hydrochloride (CID 118037249) is 3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]propan-1-ol;hydrochloride.

What is the SMILES notation for 3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]propan-1-ol;hydrochloride?

The canonical SMILES for 3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]propan-1-ol;hydrochloride is Cl.OCCCc1ccc(Nc2cc(-c3cccc(Cl)c3)nc3c2CCC3)cc1.

What is the InChIKey of 3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]propan-1-ol;hydrochloride?

The InChIKey is NEGFEYSZVCGVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O.ClH/c24-18-6-1-5-17(14-18)22-15-23(20-7-2-8-21(20)26-22)25-19-11-9-16(10-12-19)4-3-13-27;/h1,5-6,9-12,14-15,27H,2-4,7-8,13H2,(H,25,26);1H.

What are the key properties of 3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]propan-1-ol;hydrochloride?

3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]propan-1-ol;hydrochloride has a molecular weight of 415.36 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]propan-1-ol;hydrochloride is sourced from PubChem (CID 118037249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).