N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine

C21H22ClN3 — CID 10360623

IUPACN-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine
SMILESClc1ccc(CN2CCCC(Nc3cccc4cnccc34)C2)cc1
InChIInChI=1S/C21H22ClN3/c22-18-8-6-16(7-9-18)14-25-12-2-4-19(15-25)24-21-5-1-3-17-13-23-11-10-20(17)21/h1,3,5-11,13,19,24H,2,4,12,14-15H2
InChIKeyAHBYTGBWKOEDEE-UHFFFAOYSA-N
MW351.88 g/mol
LogP4.96
Rot. Bonds4

About N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine

N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine (PubChem CID 10360623) has the molecular formula C21H22ClN3 and a molecular weight of 351.88 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine
PubChem CID10360623
Molecular FormulaC21H22ClN3
Molecular Weight351.88 g/mol
Exact Mass351.15
IUPAC NameN-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine
SMILESClc1ccc(CN2CCCC(Nc3cccc4cnccc34)C2)cc1
InChIInChI=1S/C21H22ClN3/c22-18-8-6-16(7-9-18)14-25-12-2-4-19(15-25)24-21-5-1-3-17-13-23-11-10-20(17)21/h1,3,5-11,13,19,24H,2,4,12,14-15H2
InChIKeyAHBYTGBWKOEDEE-UHFFFAOYSA-N
XLogP4.96
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.88
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine (CID 10360623) is N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine is Clc1ccc(CN2CCCC(Nc3cccc4cnccc34)C2)cc1.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine?
The InChIKey is AHBYTGBWKOEDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3/c22-18-8-6-16(7-9-18)14-25-12-2-4-19(15-25)24-21-5-1-3-17-13-23-11-10-20(17)21/h1,3,5-11,13,19,24H,2,4,12,14-15H2.
What are the key properties of N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine?
N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine has a molecular weight of 351.88 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine is sourced from PubChem (CID 10360623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).