N-[1-(4-aminophenyl)piperidin-4-yl]-N-methyl-1-azabicyclo[2.2.1]heptan-3-amine

C18H28N4 — CID 170045696

IUPACN-[1-(4-aminophenyl)piperidin-4-yl]-N-methyl-1-azabicyclo[2.2.1]heptan-3-amine
SMILESCN(C1CCN(c2ccc(N)cc2)CC1)C1CN2CCC1C2
InChIInChI=1S/C18H28N4/c1-20(18-13-21-9-6-14(18)12-21)16-7-10-22(11-8-16)17-4-2-15(19)3-5-17/h2-5,14,16,18H,6-13,19H2,1H3
InChIKeyYBOJYJOROGARJC-UHFFFAOYSA-N
MW300.45 g/mol
LogP1.87
Rot. Bonds3

About N-[1-(4-aminophenyl)piperidin-4-yl]-N-methyl-1-azabicyclo[2.2.1]heptan-3-amine

N-[1-(4-aminophenyl)piperidin-4-yl]-N-methyl-1-azabicyclo[2.2.1]heptan-3-amine (PubChem CID 170045696) has the molecular formula C18H28N4 and a molecular weight of 300.45 g/mol. Its IUPAC name is N-[1-(4-aminophenyl)piperidin-4-yl]-N-methyl-1-azabicyclo[2.2.1]heptan-3-amine.

Molecular Properties

Compound NameN-[1-(4-aminophenyl)piperidin-4-yl]-N-methyl-1-azabicyclo[2.2.1]heptan-3-amine
PubChem CID170045696
Molecular FormulaC18H28N4
Molecular Weight300.45 g/mol
Exact Mass300.23
IUPAC NameN-[1-(4-aminophenyl)piperidin-4-yl]-N-methyl-1-azabicyclo[2.2.1]heptan-3-amine
SMILESCN(C1CCN(c2ccc(N)cc2)CC1)C1CN2CCC1C2
InChIInChI=1S/C18H28N4/c1-20(18-13-21-9-6-14(18)12-21)16-7-10-22(11-8-16)17-4-2-15(19)3-5-17/h2-5,14,16,18H,6-13,19H2,1H3
InChIKeyYBOJYJOROGARJC-UHFFFAOYSA-N
XLogP1.87
TPSA35.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 51.87
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[2.2.1]heptan-3-amine?
The IUPAC name of N-[1-(4-aminophenyl)piperidin-4-yl]-N-methyl-1-azabicyclo[2.2.1]heptan-3-amine (CID 170045696) is N-[1-(4-aminophenyl)piperidin-4-yl]-N-methyl-1-azabicyclo[2.2.1]heptan-3-amine.
What is the SMILES notation for N-[1-(4-aminophenyl)piperidin-4-yl]-N-methyl-1-azabicyclo[2.2.1]heptan-3-amine?
The canonical SMILES for N-[1-(4-aminophenyl)piperidin-4-yl]-N-methyl-1-azabicyclo[2.2.1]heptan-3-amine is CN(C1CCN(c2ccc(N)cc2)CC1)C1CN2CCC1C2.
What is the InChIKey of N-[1-(4-aminophenyl)piperidin-4-yl]-N-methyl-1-azabicyclo[2.2.1]heptan-3-amine?
The InChIKey is YBOJYJOROGARJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4/c1-20(18-13-21-9-6-14(18)12-21)16-7-10-22(11-8-16)17-4-2-15(19)3-5-17/h2-5,14,16,18H,6-13,19H2,1H3.
What are the key properties of N-[1-(4-aminophenyl)piperidin-4-yl]-N-methyl-1-azabicyclo[2.2.1]heptan-3-amine?
N-[1-(4-aminophenyl)piperidin-4-yl]-N-methyl-1-azabicyclo[2.2.1]heptan-3-amine has a molecular weight of 300.45 g/mol, XLogP of 1.87, 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[2.2.1]heptan-3-amine is sourced from PubChem (CID 170045696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).