2-[(4-methoxy-3-propoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol

C18H27NO3 — CID 110538331

IUPAC2-[(4-methoxy-3-propoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESCCCOc1cc(CC2C(O)C3CCN2CC3)ccc1OC
InChIInChI=1S/C18H27NO3/c1-3-10-22-17-12-13(4-5-16(17)21-2)11-15-18(20)14-6-8-19(15)9-7-14/h4-5,12,14-15,18,20H,3,6-11H2,1-2H3
InChIKeyCTZHAYSKFGGRMB-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.48
Rot. Bonds6

About 2-[(4-methoxy-3-propoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol

2-[(4-methoxy-3-propoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 110538331) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-[(4-methoxy-3-propoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name2-[(4-methoxy-3-propoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID110538331
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name2-[(4-methoxy-3-propoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESCCCOc1cc(CC2C(O)C3CCN2CC3)ccc1OC
InChIInChI=1S/C18H27NO3/c1-3-10-22-17-12-13(4-5-16(17)21-2)11-15-18(20)14-6-8-19(15)9-7-14/h4-5,12,14-15,18,20H,3,6-11H2,1-2H3
InChIKeyCTZHAYSKFGGRMB-UHFFFAOYSA-N
XLogP2.48
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4-methoxy-3-propoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol 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

2-[(3-bromo-4-propoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 110535509
2-[(3-butoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 110539080
2-[(3,4-dichlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 110539258
1-[(4-methoxy-3-propoxyphenyl)methyl]piperazine
CID 39364163
(2R,3S)-2-benzyl-1-azabicyclo[2.2.2]octan-3-ol
CID 11042184
1-[3-(4-methoxy-3-propoxyphenyl)propyl]piperazine
CID 82160590
1-(4-methoxy-3-propoxyphenyl)-N-methylmethanamine
CID 15079025
3-[(3-bromo-4-propoxyphenyl)methyl]-1-methylpiperidin-4-ol
CID 110536370
4-fluoro-1-methoxy-2-propoxybenzene
CID 126738516
3-[(3-amino-4-propoxyphenyl)methyl]-1-methylpiperidin-4-ol
CID 110538204
2-[[1-[(4-methoxy-3-propoxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid
CID 122043450
O-[(3-methoxy-4-propoxyphenyl)methyl]hydroxylamine
CID 71207187

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-propoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of 2-[(4-methoxy-3-propoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol (CID 110538331) is 2-[(4-methoxy-3-propoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for 2-[(4-methoxy-3-propoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for 2-[(4-methoxy-3-propoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol is CCCOc1cc(CC2C(O)C3CCN2CC3)ccc1OC.
What is the InChIKey of 2-[(4-methoxy-3-propoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is CTZHAYSKFGGRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-3-10-22-17-12-13(4-5-16(17)21-2)11-15-18(20)14-6-8-19(15)9-7-14/h4-5,12,14-15,18,20H,3,6-11H2,1-2H3.
What are the key properties of 2-[(4-methoxy-3-propoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol?
2-[(4-methoxy-3-propoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 305.42 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-propoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 110538331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).