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

C16H31N3 — CID 79974439

IUPACN-[cyclohexyl(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]propan-1-amine
SMILESCCCNC(C1CCCCC1)C1CN2CCN1CC2
InChIInChI=1S/C16H31N3/c1-2-8-17-16(14-6-4-3-5-7-14)15-13-18-9-11-19(15)12-10-18/h14-17H,2-13H2,1H3
InChIKeyRMQYVLNWJUFYJW-UHFFFAOYSA-N
MW265.44 g/mol
LogP1.93
Rot. Bonds5

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

N-[cyclohexyl(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]propan-1-amine (PubChem CID 79974439) has the molecular formula C16H31N3 and a molecular weight of 265.44 g/mol. Its IUPAC name is N-[cyclohexyl(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[cyclohexyl(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]propan-1-amine
PubChem CID79974439
Molecular FormulaC16H31N3
Molecular Weight265.44 g/mol
Exact Mass265.25
IUPAC NameN-[cyclohexyl(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]propan-1-amine
SMILESCCCNC(C1CCCCC1)C1CN2CCN1CC2
InChIInChI=1S/C16H31N3/c1-2-8-17-16(14-6-4-3-5-7-14)15-13-18-9-11-19(15)12-10-18/h14-17H,2-13H2,1H3
InChIKeyRMQYVLNWJUFYJW-UHFFFAOYSA-N
XLogP1.93
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 51.93
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-methylcyclohexyl)methyl]ethanamine
CID 79974264
N-[cyclohexyl(cyclooctyl)methyl]propan-1-amine
CID 80609458
N-[1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethyl]propan-1-amine
CID 79974093
N-[cyclopentyl-(1,4-dimethylpiperazin-2-yl)methyl]propan-1-amine
CID 79659614
N-[cyclohexyl-(4-methylthiomorpholin-3-yl)methyl]propan-1-amine
CID 106445322
N-[(4-tert-butylcyclohexyl)-cyclohexylmethyl]propan-1-amine
CID 65412906
N-[cyclopentyl-(4-ethylmorpholin-2-yl)methyl]propan-1-amine
CID 79669822
N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-fluorophenyl)methyl]propan-1-amine
CID 79974780
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylbutan-1-amine
CID 79973669
N-[1-(1-cyclohexylpiperidin-3-yl)ethyl]propan-1-amine
CID 63854641
N-[cyclohexyl-(3,4-dimethylcyclohexyl)methyl]propan-1-amine
CID 64738638
N-[cycloheptyl-(3,4-dimethylcyclohexyl)methyl]propan-1-amine
CID 65399657

Frequently Asked Questions

What is the IUPAC name of N-[cyclohexyl(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[cyclohexyl(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]propan-1-amine (CID 79974439) is N-[cyclohexyl(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[cyclohexyl(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[cyclohexyl(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]propan-1-amine is CCCNC(C1CCCCC1)C1CN2CCN1CC2.
What is the InChIKey of N-[cyclohexyl(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]propan-1-amine?
The InChIKey is RMQYVLNWJUFYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3/c1-2-8-17-16(14-6-4-3-5-7-14)15-13-18-9-11-19(15)12-10-18/h14-17H,2-13H2,1H3.
What are the key properties of N-[cyclohexyl(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]propan-1-amine?
N-[cyclohexyl(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]propan-1-amine has a molecular weight of 265.44 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclohexyl(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 79974439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).