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

C11H23N3 — CID 79974093

IUPACN-[1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethyl]propan-1-amine
SMILESCCCNC(C)C1CN2CCN1CC2
InChIInChI=1S/C11H23N3/c1-3-4-12-10(2)11-9-13-5-7-14(11)8-6-13/h10-12H,3-9H2,1-2H3
InChIKeySMSQHIHXDDFKDX-UHFFFAOYSA-N
MW197.33 g/mol
LogP0.37
Rot. Bonds4

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

N-[1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethyl]propan-1-amine (PubChem CID 79974093) has the molecular formula C11H23N3 and a molecular weight of 197.33 g/mol. Its IUPAC name is N-[1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethyl]propan-1-amine
PubChem CID79974093
Molecular FormulaC11H23N3
Molecular Weight197.33 g/mol
Exact Mass197.19
IUPAC NameN-[1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethyl]propan-1-amine
SMILESCCCNC(C)C1CN2CCN1CC2
InChIInChI=1S/C11H23N3/c1-3-4-12-10(2)11-9-13-5-7-14(11)8-6-13/h10-12H,3-9H2,1-2H3
InChIKeySMSQHIHXDDFKDX-UHFFFAOYSA-N
XLogP0.37
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.33
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-[cyclohexyl(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]propan-1-amine
CID 79974439
N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methoxyphenyl)methyl]propan-1-amine
CID 79960983
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylbutan-1-amine
CID 79973669
N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2-methylphenyl)methyl]propan-1-amine
CID 79974601
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-methylpentan-1-ol
CID 107892993
N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2,3-dimethylphenyl)methyl]propan-1-amine
CID 79960968
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethyl-5-methylhexan-1-amine
CID 83162240
N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2-propylpyrazol-3-yl)methyl]propan-1-amine
CID 79960941
N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methylcyclohexyl)methyl]ethanamine
CID 79974264
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)pentylhydrazine
CID 105249829
N-[(4-chloro-1-ethylpyrazol-5-yl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]propan-1-amine
CID 114658176

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethyl]propan-1-amine (CID 79974093) is N-[1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethyl]propan-1-amine is CCCNC(C)C1CN2CCN1CC2.
What is the InChIKey of N-[1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethyl]propan-1-amine?
The InChIKey is SMSQHIHXDDFKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3/c1-3-4-12-10(2)11-9-13-5-7-14(11)8-6-13/h10-12H,3-9H2,1-2H3.
What are the key properties of N-[1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethyl]propan-1-amine?
N-[1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethyl]propan-1-amine has a molecular weight of 197.33 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 79974093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).