N-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine

C21H22ClN3 — CID 10020867

IUPACN-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine
SMILESClc1ccccc1CN1CCCC(Nc2cccc3cnccc23)C1
InChIInChI=1S/C21H22ClN3/c22-20-8-2-1-5-17(20)14-25-12-4-7-18(15-25)24-21-9-3-6-16-13-23-11-10-19(16)21/h1-3,5-6,8-11,13,18,24H,4,7,12,14-15H2
InChIKeyIYIMBHGTGWSTKM-UHFFFAOYSA-N
MW351.88 g/mol
LogP4.96
Rot. Bonds4

About N-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine

N-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine (PubChem CID 10020867) has the molecular formula C21H22ClN3 and a molecular weight of 351.88 g/mol. Its IUPAC name is N-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine.

Molecular Properties

Compound NameN-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine
PubChem CID10020867
Molecular FormulaC21H22ClN3
Molecular Weight351.88 g/mol
Exact Mass351.15
IUPAC NameN-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine
SMILESClc1ccccc1CN1CCCC(Nc2cccc3cnccc23)C1
InChIInChI=1S/C21H22ClN3/c22-20-8-2-1-5-17(20)14-25-12-4-7-18(15-25)24-21-9-3-6-16-13-23-11-10-19(16)21/h1-3,5-6,8-11,13,18,24H,4,7,12,14-15H2
InChIKeyIYIMBHGTGWSTKM-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-[(2-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine?
The IUPAC name of N-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine (CID 10020867) is N-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine.
What is the SMILES notation for N-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine?
The canonical SMILES for N-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine is Clc1ccccc1CN1CCCC(Nc2cccc3cnccc23)C1.
What is the InChIKey of N-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine?
The InChIKey is IYIMBHGTGWSTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3/c22-20-8-2-1-5-17(20)14-25-12-4-7-18(15-25)24-21-9-3-6-16-13-23-11-10-19(16)21/h1-3,5-6,8-11,13,18,24H,4,7,12,14-15H2.
What are the key properties of N-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine?
N-[1-[(2-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-[(2-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine is sourced from PubChem (CID 10020867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).