2-(1-adamantylamino)-1-[2,6-bis(4-chlorophenyl)-4-pyridinyl]ethanol

C29H30Cl2N2O — CID 630131

IUPAC2-(1-adamantylamino)-1-[2,6-bis(4-chlorophenyl)-4-pyridinyl]ethanol
SMILESOC(CNC12CC3CC(CC(C3)C1)C2)c1cc(-c2ccc(Cl)cc2)nc(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C29H30Cl2N2O/c30-24-5-1-21(2-6-24)26-12-23(13-27(33-26)22-3-7-25(31)8-4-22)28(34)17-32-29-14-18-9-19(15-29)11-20(10-18)16-29/h1-8,12-13,18-20,28,32,34H,9-11,14-17H2
InChIKeyLQJUOTCZQXZOPN-UHFFFAOYSA-N
MW493.48 g/mol
LogP7.31
Rot. Bonds6

About 2-(1-adamantylamino)-1-[2,6-bis(4-chlorophenyl)-4-pyridinyl]ethanol

2-(1-adamantylamino)-1-[2,6-bis(4-chlorophenyl)-4-pyridinyl]ethanol (PubChem CID 630131) has the molecular formula C29H30Cl2N2O and a molecular weight of 493.48 g/mol. Its IUPAC name is 2-(1-adamantylamino)-1-[2,6-bis(4-chlorophenyl)-4-pyridinyl]ethanol.

Molecular Properties

Compound Name2-(1-adamantylamino)-1-[2,6-bis(4-chlorophenyl)-4-pyridinyl]ethanol
PubChem CID630131
Molecular FormulaC29H30Cl2N2O
Molecular Weight493.48 g/mol
Exact Mass492.17
IUPAC Name2-(1-adamantylamino)-1-[2,6-bis(4-chlorophenyl)-4-pyridinyl]ethanol
SMILESOC(CNC12CC3CC(CC(C3)C1)C2)c1cc(-c2ccc(Cl)cc2)nc(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C29H30Cl2N2O/c30-24-5-1-21(2-6-24)26-12-23(13-27(33-26)22-3-7-25(31)8-4-22)28(34)17-32-29-14-18-9-19(15-29)11-20(10-18)16-29/h1-8,12-13,18-20,28,32,34H,9-11,14-17H2
InChIKeyLQJUOTCZQXZOPN-UHFFFAOYSA-N
XLogP7.31
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.48
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Vacquinol-1
CID 224644
(S)-[2-(4-chlorophenyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol
CID 3246043
1-[2-(4-Chlorophenyl)-7-methylquinolin-4-yl]-2-(octylamino)ethanol
CID 252648
[8-Chloro-2-(4-chlorophenyl)quinolin-4-yl](piperidin-2-yl)methanol
CID 220885
[2-(3-Chlorophenyl)quinolin-4-yl]-piperidin-2-ylmethanol
CID 225126
(S)-[2-(4-chlorophenyl)quinolin-4-yl](2R)-piperidin-2-ylmethanol
CID 36691042
(R)-[2-(4-chlorophenyl)quinolin-4-yl](2S)-piperidin-2-ylmethanol
CID 36691047
alpha-[1-Adamantylaminomethyl]-6,8-dichloro-2-phenyl-4-quinolinemethanol
CID 565130
alpha-Mono-n-butylaminomethyl-2,6-di[p-chlorophenyl]-4-pyridinemethanol
CID 630121
[2-(4-Chlorophenyl)benzo[h]quinolin-4-yl]-(2-piperidyl)methanol
CID 408499
(R)-[2-(4-chlorophenyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol
CID 36691044
1-[2,6-Bis(4-chlorophenyl)-4-pyridinyl]-2-(dibutylamino)ethanol
CID 432264

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylamino)-1-[2,6-bis(4-chlorophenyl)-4-pyridinyl]ethanol?
The IUPAC name of 2-(1-adamantylamino)-1-[2,6-bis(4-chlorophenyl)-4-pyridinyl]ethanol (CID 630131) is 2-(1-adamantylamino)-1-[2,6-bis(4-chlorophenyl)-4-pyridinyl]ethanol.
What is the SMILES notation for 2-(1-adamantylamino)-1-[2,6-bis(4-chlorophenyl)-4-pyridinyl]ethanol?
The canonical SMILES for 2-(1-adamantylamino)-1-[2,6-bis(4-chlorophenyl)-4-pyridinyl]ethanol is OC(CNC12CC3CC(CC(C3)C1)C2)c1cc(-c2ccc(Cl)cc2)nc(-c2ccc(Cl)cc2)c1.
What is the InChIKey of 2-(1-adamantylamino)-1-[2,6-bis(4-chlorophenyl)-4-pyridinyl]ethanol?
The InChIKey is LQJUOTCZQXZOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N2O/c30-24-5-1-21(2-6-24)26-12-23(13-27(33-26)22-3-7-25(31)8-4-22)28(34)17-32-29-14-18-9-19(15-29)11-20(10-18)16-29/h1-8,12-13,18-20,28,32,34H,9-11,14-17H2.
What are the key properties of 2-(1-adamantylamino)-1-[2,6-bis(4-chlorophenyl)-4-pyridinyl]ethanol?
2-(1-adamantylamino)-1-[2,6-bis(4-chlorophenyl)-4-pyridinyl]ethanol has a molecular weight of 493.48 g/mol, XLogP of 7.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylamino)-1-[2,6-bis(4-chlorophenyl)-4-pyridinyl]ethanol is sourced from PubChem (CID 630131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).