[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]methanol

C21H19ClN2O — CID 90112337

IUPAC[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]methanol
SMILESOCc1ccc(Nc2cc(-c3cccc(Cl)c3)nc3c2CCC3)cc1
InChIInChI=1S/C21H19ClN2O/c22-16-4-1-3-15(11-16)20-12-21(18-5-2-6-19(18)24-20)23-17-9-7-14(13-25)8-10-17/h1,3-4,7-12,25H,2,5-6,13H2,(H,23,24)
InChIKeyNETBTWWABOIRNR-UHFFFAOYSA-N
MW350.85 g/mol
LogP5.13
Rot. Bonds4

About [4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]methanol

[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]methanol (PubChem CID 90112337) has the molecular formula C21H19ClN2O and a molecular weight of 350.85 g/mol. Its IUPAC name is [4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]methanol.

Molecular Properties

Compound Name[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]methanol
PubChem CID90112337
Molecular FormulaC21H19ClN2O
Molecular Weight350.85 g/mol
Exact Mass350.12
IUPAC Name[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]methanol
SMILESOCc1ccc(Nc2cc(-c3cccc(Cl)c3)nc3c2CCC3)cc1
InChIInChI=1S/C21H19ClN2O/c22-16-4-1-3-15(11-16)20-12-21(18-5-2-6-19(18)24-20)23-17-9-7-14(13-25)8-10-17/h1,3-4,7-12,25H,2,5-6,13H2,(H,23,24)
InChIKeyNETBTWWABOIRNR-UHFFFAOYSA-N
XLogP5.13
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.85
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]methanol?
The IUPAC name of [4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]methanol (CID 90112337) is [4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]methanol.
What is the SMILES notation for [4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]methanol?
The canonical SMILES for [4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]methanol is OCc1ccc(Nc2cc(-c3cccc(Cl)c3)nc3c2CCC3)cc1.
What is the InChIKey of [4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]methanol?
The InChIKey is NETBTWWABOIRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O/c22-16-4-1-3-15(11-16)20-12-21(18-5-2-6-19(18)24-20)23-17-9-7-14(13-25)8-10-17/h1,3-4,7-12,25H,2,5-6,13H2,(H,23,24).
What are the key properties of [4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]methanol?
[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]methanol has a molecular weight of 350.85 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]methanol is sourced from PubChem (CID 90112337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).