2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)ethanol;bis(2-phenylacetic acid)

C25H34N2O5 — CID 21119359

IUPAC2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)ethanol;bis(2-phenylacetic acid)
SMILESCN1C2CCC1CN(CCO)C2.O=C(O)Cc1ccccc1.O=C(O)Cc1ccccc1
InChIInChI=1S/C9H18N2O.2C8H8O2/c1-10-8-2-3-9(10)7-11(6-8)4-5-12;2*9-8(10)6-7-4-2-1-3-5-7/h8-9,12H,2-7H2,1H3;2*1-5H,6H2,(H,9,10)
InChIKeyNGUCHRIZVKCUCK-UHFFFAOYSA-N
MW442.56 g/mol
LogP2.38
Rot. Bonds6

About 2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)ethanol;bis(2-phenylacetic acid)

2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)ethanol;bis(2-phenylacetic acid) (PubChem CID 21119359) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is 2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)ethanol;bis(2-phenylacetic acid).

Molecular Properties

Compound Name2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)ethanol;bis(2-phenylacetic acid)
PubChem CID21119359
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC Name2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)ethanol;bis(2-phenylacetic acid)
SMILESCN1C2CCC1CN(CCO)C2.O=C(O)Cc1ccccc1.O=C(O)Cc1ccccc1
InChIInChI=1S/C9H18N2O.2C8H8O2/c1-10-8-2-3-9(10)7-11(6-8)4-5-12;2*9-8(10)6-7-4-2-1-3-5-7/h8-9,12H,2-7H2,1H3;2*1-5H,6H2,(H,9,10)
InChIKeyNGUCHRIZVKCUCK-UHFFFAOYSA-N
XLogP2.38
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)ethanol;bis(2-phenylacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2-phenylacetic acid;hydrochloride
CID 21127000
3-benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;dihydrochloride
CID 50896418
2-phenylacetic acid;silver
CID 50912513
2-phenylacetic acid;dihydrate
CID 168967514
copper 2-phenylacetic acid
CID 54609410
tris(2-phenylacetic acid);rhodium
CID 11168112
2-(2-hydroxyethylamino)ethanol;2-phenylacetic acid
CID 86076042
(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2-(4-methylphenyl)acetic acid;hydrochloride
CID 21117704
2-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethanol
CID 84763750
2-fluoro-3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzoic acid
CID 107119530
calcium;hydride;2-phenylacetic acid
CID 173132712
formaldehyde;2-phenylacetic acid
CID 70638018

Frequently Asked Questions

What is the IUPAC name of 2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)ethanol;bis(2-phenylacetic acid)?
The IUPAC name of 2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)ethanol;bis(2-phenylacetic acid) (CID 21119359) is 2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)ethanol;bis(2-phenylacetic acid).
What is the SMILES notation for 2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)ethanol;bis(2-phenylacetic acid)?
The canonical SMILES for 2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)ethanol;bis(2-phenylacetic acid) is CN1C2CCC1CN(CCO)C2.O=C(O)Cc1ccccc1.O=C(O)Cc1ccccc1.
What is the InChIKey of 2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)ethanol;bis(2-phenylacetic acid)?
The InChIKey is NGUCHRIZVKCUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O.2C8H8O2/c1-10-8-2-3-9(10)7-11(6-8)4-5-12;2*9-8(10)6-7-4-2-1-3-5-7/h8-9,12H,2-7H2,1H3;2*1-5H,6H2,(H,9,10).
What are the key properties of 2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)ethanol;bis(2-phenylacetic acid)?
2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)ethanol;bis(2-phenylacetic acid) has a molecular weight of 442.56 g/mol, XLogP of 2.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)ethanol;bis(2-phenylacetic acid) is sourced from PubChem (CID 21119359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).