N-[1-(4-aminophenyl)piperidin-4-yl]-N-methyl-1-azabicyclo[2.2.2]octan-3-amine

C19H30N4 — CID 176615753

IUPACN-[1-(4-aminophenyl)piperidin-4-yl]-N-methyl-1-azabicyclo[2.2.2]octan-3-amine
SMILESCN(C1CCN(c2ccc(N)cc2)CC1)C1CN2CCC1CC2
InChIInChI=1S/C19H30N4/c1-21(19-14-22-10-6-15(19)7-11-22)17-8-12-23(13-9-17)18-4-2-16(20)3-5-18/h2-5,15,17,19H,6-14,20H2,1H3
InChIKeyXZSYPZJLWPVJAG-UHFFFAOYSA-N
MW314.48 g/mol
LogP2.26
Rot. Bonds3

About N-[1-(4-aminophenyl)piperidin-4-yl]-N-methyl-1-azabicyclo[2.2.2]octan-3-amine

N-[1-(4-aminophenyl)piperidin-4-yl]-N-methyl-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 176615753) has the molecular formula C19H30N4 and a molecular weight of 314.48 g/mol. Its IUPAC name is N-[1-(4-aminophenyl)piperidin-4-yl]-N-methyl-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[1-(4-aminophenyl)piperidin-4-yl]-N-methyl-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID176615753
Molecular FormulaC19H30N4
Molecular Weight314.48 g/mol
Exact Mass314.25
IUPAC NameN-[1-(4-aminophenyl)piperidin-4-yl]-N-methyl-1-azabicyclo[2.2.2]octan-3-amine
SMILESCN(C1CCN(c2ccc(N)cc2)CC1)C1CN2CCC1CC2
InChIInChI=1S/C19H30N4/c1-21(19-14-22-10-6-15(19)7-11-22)17-8-12-23(13-9-17)18-4-2-16(20)3-5-18/h2-5,15,17,19H,6-14,20H2,1H3
InChIKeyXZSYPZJLWPVJAG-UHFFFAOYSA-N
XLogP2.26
TPSA35.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-aminophenyl)piperidin-4-yl]-N-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[1-(4-aminophenyl)piperidin-4-yl]-N-methyl-1-azabicyclo[2.2.2]octan-3-amine (CID 176615753) is N-[1-(4-aminophenyl)piperidin-4-yl]-N-methyl-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[1-(4-aminophenyl)piperidin-4-yl]-N-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[1-(4-aminophenyl)piperidin-4-yl]-N-methyl-1-azabicyclo[2.2.2]octan-3-amine is CN(C1CCN(c2ccc(N)cc2)CC1)C1CN2CCC1CC2.
What is the InChIKey of N-[1-(4-aminophenyl)piperidin-4-yl]-N-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is XZSYPZJLWPVJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4/c1-21(19-14-22-10-6-15(19)7-11-22)17-8-12-23(13-9-17)18-4-2-16(20)3-5-18/h2-5,15,17,19H,6-14,20H2,1H3.
What are the key properties of N-[1-(4-aminophenyl)piperidin-4-yl]-N-methyl-1-azabicyclo[2.2.2]octan-3-amine?
N-[1-(4-aminophenyl)piperidin-4-yl]-N-methyl-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 314.48 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-aminophenyl)piperidin-4-yl]-N-methyl-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 176615753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).