N-(4-pyrrolidin-1-ylphenyl)-1-azabicyclo[2.2.2]octan-3-amine

C17H25N3 — CID 43732240

IUPACN-(4-pyrrolidin-1-ylphenyl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESc1cc(N2CCCC2)ccc1NC1CN2CCC1CC2
InChIInChI=1S/C17H25N3/c1-2-10-20(9-1)16-5-3-15(4-6-16)18-17-13-19-11-7-14(17)8-12-19/h3-6,14,17-18H,1-2,7-13H2
InChIKeyKHLZOTOYLXJLRX-UHFFFAOYSA-N
MW271.41 g/mol
LogP2.79
Rot. Bonds3

About N-(4-pyrrolidin-1-ylphenyl)-1-azabicyclo[2.2.2]octan-3-amine

N-(4-pyrrolidin-1-ylphenyl)-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 43732240) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is N-(4-pyrrolidin-1-ylphenyl)-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-(4-pyrrolidin-1-ylphenyl)-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID43732240
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC NameN-(4-pyrrolidin-1-ylphenyl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESc1cc(N2CCCC2)ccc1NC1CN2CCC1CC2
InChIInChI=1S/C17H25N3/c1-2-10-20(9-1)16-5-3-15(4-6-16)18-17-13-19-11-7-14(17)8-12-19/h3-6,14,17-18H,1-2,7-13H2
InChIKeyKHLZOTOYLXJLRX-UHFFFAOYSA-N
XLogP2.79
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-(4-iodophenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 28975416
N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43684589
trans-(1S,2S)-2-(4-piperidin-1-ylanilino)cyclohexan-1-ol
CID 102731230
trans-(1R,2R)-2-(4-piperidin-1-ylanilino)cyclopentan-1-ol
CID 102733438
trans-(1S,2S)-2-(4-piperidin-1-ylanilino)cyclopentan-1-ol
CID 102733437
1-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 43617024
N-(4-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43121635
N-(4-methylsulfanylphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43121567
N-[4-(tetrazol-1-yl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43121645
N-(4-phenoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 11254890
[4-(1-azabicyclo[2.2.2]octan-3-ylamino)phenyl]urea
CID 43745037
N-(4-ethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43121545

Frequently Asked Questions

What is the IUPAC name of N-(4-pyrrolidin-1-ylphenyl)-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-(4-pyrrolidin-1-ylphenyl)-1-azabicyclo[2.2.2]octan-3-amine (CID 43732240) is N-(4-pyrrolidin-1-ylphenyl)-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-(4-pyrrolidin-1-ylphenyl)-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-(4-pyrrolidin-1-ylphenyl)-1-azabicyclo[2.2.2]octan-3-amine is c1cc(N2CCCC2)ccc1NC1CN2CCC1CC2.
What is the InChIKey of N-(4-pyrrolidin-1-ylphenyl)-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is KHLZOTOYLXJLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3/c1-2-10-20(9-1)16-5-3-15(4-6-16)18-17-13-19-11-7-14(17)8-12-19/h3-6,14,17-18H,1-2,7-13H2.
What are the key properties of N-(4-pyrrolidin-1-ylphenyl)-1-azabicyclo[2.2.2]octan-3-amine?
N-(4-pyrrolidin-1-ylphenyl)-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 271.41 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-pyrrolidin-1-ylphenyl)-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 43732240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).