1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(3-propylphenyl)methanamine

C17H27N3 — CID 116544818

IUPAC1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(3-propylphenyl)methanamine
SMILESCCCc1cccc(C(NC)C2CN3CCN2CC3)c1
InChIInChI=1S/C17H27N3/c1-3-5-14-6-4-7-15(12-14)17(18-2)16-13-19-8-10-20(16)11-9-19/h4,6-7,12,16-18H,3,5,8-11,13H2,1-2H3
InChIKeyJXWWWZBCYVQIOD-UHFFFAOYSA-N
MW273.42 g/mol
LogP1.90
Rot. Bonds5

About 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(3-propylphenyl)methanamine

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(3-propylphenyl)methanamine (PubChem CID 116544818) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(3-propylphenyl)methanamine.

Molecular Properties

Compound Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(3-propylphenyl)methanamine
PubChem CID116544818
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(3-propylphenyl)methanamine
SMILESCCCc1cccc(C(NC)C2CN3CCN2CC3)c1
InChIInChI=1S/C17H27N3/c1-3-5-14-6-4-7-15(12-14)17(18-2)16-13-19-8-10-20(16)11-9-19/h4,6-7,12,16-18H,3,5,8-11,13H2,1-2H3
InChIKeyJXWWWZBCYVQIOD-UHFFFAOYSA-N
XLogP1.90
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1,4-diazabicyclo[2.2.2]octan-2-yl-(3-methylphenyl)methyl]hydrazine
CID 105249950
[(1,4-dimethylpiperazin-2-yl)-(3-propylphenyl)methyl]hydrazine
CID 105247381
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-3-phenylpropan-1-amine
CID 79974764
N-methyl-1-(3-propylphenyl)ethanamine
CID 59900502
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine
CID 79974913
N-[(3-chloro-4-methylphenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine
CID 107560540
[cyclopentyl-(3-propylphenyl)methyl]hydrazine
CID 105204459
N-[cyclooctyl-(3-propylphenyl)methyl]ethanamine
CID 116544896
N-[cycloheptyl-(3-propylphenyl)methyl]ethanamine
CID 116544538
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(7-methyl-1-benzofuran-2-yl)methanamine
CID 114730043
N-[(4-methylthiomorpholin-3-yl)-(3-propylphenyl)methyl]propan-1-amine
CID 106445558
[1,4-diazabicyclo[2.2.2]octan-2-yl-[3-(trifluoromethyl)phenyl]methyl]hydrazine
CID 105250081

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(3-propylphenyl)methanamine?
The IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(3-propylphenyl)methanamine (CID 116544818) is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(3-propylphenyl)methanamine.
What is the SMILES notation for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(3-propylphenyl)methanamine?
The canonical SMILES for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(3-propylphenyl)methanamine is CCCc1cccc(C(NC)C2CN3CCN2CC3)c1.
What is the InChIKey of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(3-propylphenyl)methanamine?
The InChIKey is JXWWWZBCYVQIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3/c1-3-5-14-6-4-7-15(12-14)17(18-2)16-13-19-8-10-20(16)11-9-19/h4,6-7,12,16-18H,3,5,8-11,13H2,1-2H3.
What are the key properties of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(3-propylphenyl)methanamine?
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(3-propylphenyl)methanamine has a molecular weight of 273.42 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(3-propylphenyl)methanamine is sourced from PubChem (CID 116544818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).