N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methoxyphenyl)methyl]propan-1-amine

C17H27N3O — CID 79960983

IUPACN-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methoxyphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(OC)cc1)C1CN2CCN1CC2
InChIInChI=1S/C17H27N3O/c1-3-8-18-17(14-4-6-15(21-2)7-5-14)16-13-19-9-11-20(16)12-10-19/h4-7,16-18H,3,8-13H2,1-2H3
InChIKeyPGLFEOVADFMNFF-UHFFFAOYSA-N
MW289.42 g/mol
LogP1.74
Rot. Bonds6

About N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methoxyphenyl)methyl]propan-1-amine

N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methoxyphenyl)methyl]propan-1-amine (PubChem CID 79960983) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methoxyphenyl)methyl]propan-1-amine
PubChem CID79960983
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC NameN-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methoxyphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(OC)cc1)C1CN2CCN1CC2
InChIInChI=1S/C17H27N3O/c1-3-8-18-17(14-4-6-15(21-2)7-5-14)16-13-19-9-11-20(16)12-10-19/h4-7,16-18H,3,8-13H2,1-2H3
InChIKeyPGLFEOVADFMNFF-UHFFFAOYSA-N
XLogP1.74
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-fluorophenyl)methyl]propan-1-amine
CID 79974780
N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2-methylphenyl)methyl]propan-1-amine
CID 79974601
N-[1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethyl]propan-1-amine
CID 79974093
N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2,3-dimethylphenyl)methyl]propan-1-amine
CID 79960968
N-[1,4-diazabicyclo[2.2.2]octan-2-yl(furan-3-yl)methyl]ethanamine
CID 79974921
N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2-propylpyrazol-3-yl)methyl]propan-1-amine
CID 79960941
1,4-diazabicyclo[2.2.2]octan-2-yl-(4-propoxyphenyl)methanol
CID 79969175
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-(4-methoxyphenyl)propan-1-ol
CID 79968888
[(4-cyclopropyloxyphenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]hydrazine
CID 105249906
[1,4-diazabicyclo[2.2.2]octan-2-yl-(2,4-dimethoxyphenyl)methyl]hydrazine
CID 105250112
N-[cyclopropyl-(4-ethoxyphenyl)methyl]propan-1-amine
CID 43495185
1-(4-methoxyphenyl)-2-methyl-N-propylpentan-1-amine
CID 43494981

Frequently Asked Questions

What is the IUPAC name of N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methoxyphenyl)methyl]propan-1-amine?
The IUPAC name of N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methoxyphenyl)methyl]propan-1-amine (CID 79960983) is N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methoxyphenyl)methyl]propan-1-amine is CCCNC(c1ccc(OC)cc1)C1CN2CCN1CC2.
What is the InChIKey of N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methoxyphenyl)methyl]propan-1-amine?
The InChIKey is PGLFEOVADFMNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-3-8-18-17(14-4-6-15(21-2)7-5-14)16-13-19-9-11-20(16)12-10-19/h4-7,16-18H,3,8-13H2,1-2H3.
What are the key properties of N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methoxyphenyl)methyl]propan-1-amine?
N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methoxyphenyl)methyl]propan-1-amine has a molecular weight of 289.42 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 79960983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).