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

C16H24FN3 — CID 79974780

IUPACN-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-fluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(F)cc1)C1CN2CCN1CC2
InChIInChI=1S/C16H24FN3/c1-2-7-18-16(13-3-5-14(17)6-4-13)15-12-19-8-10-20(15)11-9-19/h3-6,15-16,18H,2,7-12H2,1H3
InChIKeySVCCEYNKBHJJEK-UHFFFAOYSA-N
MW277.39 g/mol
LogP1.87
Rot. Bonds5

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

N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-fluorophenyl)methyl]propan-1-amine (PubChem CID 79974780) has the molecular formula C16H24FN3 and a molecular weight of 277.39 g/mol. Its IUPAC name is N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-fluorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-fluorophenyl)methyl]propan-1-amine
PubChem CID79974780
Molecular FormulaC16H24FN3
Molecular Weight277.39 g/mol
Exact Mass277.20
IUPAC NameN-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-fluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(F)cc1)C1CN2CCN1CC2
InChIInChI=1S/C16H24FN3/c1-2-7-18-16(13-3-5-14(17)6-4-13)15-12-19-8-10-20(15)11-9-19/h3-6,15-16,18H,2,7-12H2,1H3
InChIKeySVCCEYNKBHJJEK-UHFFFAOYSA-N
XLogP1.87
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.87
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-methoxyphenyl)methyl]propan-1-amine
CID 79960983
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-[(3-chloro-4-methylphenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine
CID 107560540
N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2,4-difluorophenyl)methyl]ethanamine
CID 79974432
N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2-propylpyrazol-3-yl)methyl]propan-1-amine
CID 79960941
N-[(4-fluorophenyl)-(3-methylcyclopentyl)methyl]propan-1-amine
CID 65412981
N-[(4-chloro-1-ethylpyrazol-5-yl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]propan-1-amine
CID 114658176
N-[bis(4-fluorophenyl)methyl]propan-1-amine
CID 43389379
N-[2,3-dihydro-1-benzothiophen-3-yl-(4-fluorophenyl)methyl]propan-1-amine
CID 105088283

Frequently Asked Questions

What is the IUPAC name of N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-fluorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-fluorophenyl)methyl]propan-1-amine (CID 79974780) is N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-fluorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-fluorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-fluorophenyl)methyl]propan-1-amine is CCCNC(c1ccc(F)cc1)C1CN2CCN1CC2.
What is the InChIKey of N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-fluorophenyl)methyl]propan-1-amine?
The InChIKey is SVCCEYNKBHJJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3/c1-2-7-18-16(13-3-5-14(17)6-4-13)15-12-19-8-10-20(15)11-9-19/h3-6,15-16,18H,2,7-12H2,1H3.
What are the key properties of N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-fluorophenyl)methyl]propan-1-amine?
N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-fluorophenyl)methyl]propan-1-amine has a molecular weight of 277.39 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-fluorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 79974780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).