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

C21H22ClN3 — CID 10428037

IUPACN-[1-[(3-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine
SMILESClc1cccc(CN2CCCC(Nc3cccc4cnccc34)C2)c1
InChIInChI=1S/C21H22ClN3/c22-18-6-1-4-16(12-18)14-25-11-3-7-19(15-25)24-21-8-2-5-17-13-23-10-9-20(17)21/h1-2,4-6,8-10,12-13,19,24H,3,7,11,14-15H2
InChIKeyRBWIABZDNXFVEQ-UHFFFAOYSA-N
MW351.88 g/mol
LogP4.96
Rot. Bonds4

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

N-[1-[(3-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine (PubChem CID 10428037) has the molecular formula C21H22ClN3 and a molecular weight of 351.88 g/mol. Its IUPAC name is N-[1-[(3-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine.

Molecular Properties

Compound NameN-[1-[(3-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine
PubChem CID10428037
Molecular FormulaC21H22ClN3
Molecular Weight351.88 g/mol
Exact Mass351.15
IUPAC NameN-[1-[(3-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine
SMILESClc1cccc(CN2CCCC(Nc3cccc4cnccc34)C2)c1
InChIInChI=1S/C21H22ClN3/c22-18-6-1-4-16(12-18)14-25-11-3-7-19(15-25)24-21-8-2-5-17-13-23-10-9-20(17)21/h1-2,4-6,8-10,12-13,19,24H,3,7,11,14-15H2
InChIKeyRBWIABZDNXFVEQ-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-[(3-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine?
The IUPAC name of N-[1-[(3-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine (CID 10428037) is N-[1-[(3-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine.
What is the SMILES notation for N-[1-[(3-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine?
The canonical SMILES for N-[1-[(3-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine is Clc1cccc(CN2CCCC(Nc3cccc4cnccc34)C2)c1.
What is the InChIKey of N-[1-[(3-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine?
The InChIKey is RBWIABZDNXFVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3/c22-18-6-1-4-16(12-18)14-25-11-3-7-19(15-25)24-21-8-2-5-17-13-23-10-9-20(17)21/h1-2,4-6,8-10,12-13,19,24H,3,7,11,14-15H2.
What are the key properties of N-[1-[(3-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine?
N-[1-[(3-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-[(3-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine is sourced from PubChem (CID 10428037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).