N-(1-phenylbutyl)-1-azabicyclo[2.2.2]octan-3-amine

C17H26N2 — CID 43195150

IUPACN-(1-phenylbutyl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESCCCC(NC1CN2CCC1CC2)c1ccccc1
InChIInChI=1S/C17H26N2/c1-2-6-16(14-7-4-3-5-8-14)18-17-13-19-11-9-15(17)10-12-19/h3-5,7-8,15-18H,2,6,9-13H2,1H3
InChIKeyVHMKSYHCPUWRBA-UHFFFAOYSA-N
MW258.41 g/mol
LogP3.21
Rot. Bonds5

About N-(1-phenylbutyl)-1-azabicyclo[2.2.2]octan-3-amine

N-(1-phenylbutyl)-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 43195150) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is N-(1-phenylbutyl)-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-(1-phenylbutyl)-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID43195150
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC NameN-(1-phenylbutyl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESCCCC(NC1CN2CCC1CC2)c1ccccc1
InChIInChI=1S/C17H26N2/c1-2-6-16(14-7-4-3-5-8-14)18-17-13-19-11-9-15(17)10-12-19/h3-5,7-8,15-18H,2,6,9-13H2,1H3
InChIKeyVHMKSYHCPUWRBA-UHFFFAOYSA-N
XLogP3.21
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-phenylpropyl)-1-azabicyclo[3.2.1]octan-4-amine
CID 105364541
N-(1-phenylbutyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 43752179
N-[1-(3-bromophenyl)propyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43763522
(3R)-N-[(1S)-1-(4-methoxyphenyl)-2-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 944947
1-ethyl-N-(1-phenylbutyl)piperidin-4-amine
CID 43224635
2-phenyl-N-(1-phenylbutyl)cyclopropan-1-amine
CID 63454721
N-(1-phenylbutyl)-1-propan-2-ylpiperidin-4-amine
CID 43182970
1-benzyl-4-(1-phenylbutylamino)piperidin-3-ol
CID 67312540
1-[4-(1-phenylbutylamino)piperidin-1-yl]ethanone
CID 43224633
N-[1-(3,4-dichlorophenyl)propyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43763489
N-[(1-methylpyrrolidin-3-yl)methyl]-1-phenylbutan-1-amine
CID 60856064
N-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43722098

Frequently Asked Questions

What is the IUPAC name of N-(1-phenylbutyl)-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-(1-phenylbutyl)-1-azabicyclo[2.2.2]octan-3-amine (CID 43195150) is N-(1-phenylbutyl)-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-(1-phenylbutyl)-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-(1-phenylbutyl)-1-azabicyclo[2.2.2]octan-3-amine is CCCC(NC1CN2CCC1CC2)c1ccccc1.
What is the InChIKey of N-(1-phenylbutyl)-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is VHMKSYHCPUWRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2/c1-2-6-16(14-7-4-3-5-8-14)18-17-13-19-11-9-15(17)10-12-19/h3-5,7-8,15-18H,2,6,9-13H2,1H3.
What are the key properties of N-(1-phenylbutyl)-1-azabicyclo[2.2.2]octan-3-amine?
N-(1-phenylbutyl)-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 258.41 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylbutyl)-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 43195150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).