2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1-naphthalen-1-ylethanol;trihydrate

C19H30N2O4 — CID 23623440

IUPAC2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1-naphthalen-1-ylethanol;trihydrate
SMILESO.O.O.OC(CNC1CN2CCC1CC2)c1cccc2ccccc12
InChIInChI=1S/C19H24N2O.3H2O/c22-19(12-20-18-13-21-10-8-15(18)9-11-21)17-7-3-5-14-4-1-2-6-16(14)17;;;/h1-7,15,18-20,22H,8-13H2;3*1H2
InChIKeyMQUHWHSWSUKSFM-UHFFFAOYSA-N
MW350.46 g/mol
LogP0.08
Rot. Bonds4

About 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1-naphthalen-1-ylethanol;trihydrate

2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1-naphthalen-1-ylethanol;trihydrate (PubChem CID 23623440) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1-naphthalen-1-ylethanol;trihydrate.

Molecular Properties

Compound Name2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1-naphthalen-1-ylethanol;trihydrate
PubChem CID23623440
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Name2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1-naphthalen-1-ylethanol;trihydrate
SMILESO.O.O.OC(CNC1CN2CCC1CC2)c1cccc2ccccc12
InChIInChI=1S/C19H24N2O.3H2O/c22-19(12-20-18-13-21-10-8-15(18)9-11-21)17-7-3-5-14-4-1-2-6-16(14)17;;;/h1-7,15,18-20,22H,8-13H2;3*1H2
InChIKeyMQUHWHSWSUKSFM-UHFFFAOYSA-N
XLogP0.08
TPSA130.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-phenylmethoxypropan-2-ol
CID 60901722
1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-naphthalen-1-ylthiourea
CID 1372712
N-[(2R)-2-hydroxy-2-naphthalen-1-ylethyl]cyclopentanecarboxamide
CID 95367123
N-[(2S)-2-hydroxy-2-naphthalen-1-ylethyl]-2-oxoimidazolidine-1-carboxamide
CID 100699848
2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-naphthalen-1-ylethanol
CID 104968503
(1S)-1-naphthalen-1-ylpropane-1,3-diol
CID 154706330
2-(benzylamino)-1-naphthalen-1-ylethanol
CID 126801118
(1S)-1-naphthalen-1-yl-2-piperidin-1-ylethanol
CID 117063130
N-(3-hydroxy-3-naphthalen-1-ylpropyl)cyclopropanecarboxamide
CID 71787907
N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 142748266
N-[(2-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158962
N-(1-azabicyclo[2.2.2]octan-3-yl)-8-chloronaphthalene-2-carboxamide
CID 22243458

Frequently Asked Questions

What is the IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1-naphthalen-1-ylethanol;trihydrate?
The IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1-naphthalen-1-ylethanol;trihydrate (CID 23623440) is 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1-naphthalen-1-ylethanol;trihydrate.
What is the SMILES notation for 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1-naphthalen-1-ylethanol;trihydrate?
The canonical SMILES for 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1-naphthalen-1-ylethanol;trihydrate is O.O.O.OC(CNC1CN2CCC1CC2)c1cccc2ccccc12.
What is the InChIKey of 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1-naphthalen-1-ylethanol;trihydrate?
The InChIKey is MQUHWHSWSUKSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O.3H2O/c22-19(12-20-18-13-21-10-8-15(18)9-11-21)17-7-3-5-14-4-1-2-6-16(14)17;;;/h1-7,15,18-20,22H,8-13H2;3*1H2.
What are the key properties of 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1-naphthalen-1-ylethanol;trihydrate?
2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1-naphthalen-1-ylethanol;trihydrate has a molecular weight of 350.46 g/mol, XLogP of 0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1-naphthalen-1-ylethanol;trihydrate is sourced from PubChem (CID 23623440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).