[4-[4-(3-chlorophenyl)piperazin-1-yl]isoquinolin-1-yl]methanamine

C20H21ClN4 — CID 134091277

IUPAC[4-[4-(3-chlorophenyl)piperazin-1-yl]isoquinolin-1-yl]methanamine
SMILESNCc1ncc(N2CCN(c3cccc(Cl)c3)CC2)c2ccccc12
InChIInChI=1S/C20H21ClN4/c21-15-4-3-5-16(12-15)24-8-10-25(11-9-24)20-14-23-19(13-22)17-6-1-2-7-18(17)20/h1-7,12,14H,8-11,13,22H2
InChIKeyDCAJCQVJSYZKAN-UHFFFAOYSA-N
MW352.87 g/mol
LogP3.67
Rot. Bonds3

About [4-[4-(3-chlorophenyl)piperazin-1-yl]isoquinolin-1-yl]methanamine

[4-[4-(3-chlorophenyl)piperazin-1-yl]isoquinolin-1-yl]methanamine (PubChem CID 134091277) has the molecular formula C20H21ClN4 and a molecular weight of 352.87 g/mol. Its IUPAC name is [4-[4-(3-chlorophenyl)piperazin-1-yl]isoquinolin-1-yl]methanamine.

Molecular Properties

Compound Name[4-[4-(3-chlorophenyl)piperazin-1-yl]isoquinolin-1-yl]methanamine
PubChem CID134091277
Molecular FormulaC20H21ClN4
Molecular Weight352.87 g/mol
Exact Mass352.15
IUPAC Name[4-[4-(3-chlorophenyl)piperazin-1-yl]isoquinolin-1-yl]methanamine
SMILESNCc1ncc(N2CCN(c3cccc(Cl)c3)CC2)c2ccccc12
InChIInChI=1S/C20H21ClN4/c21-15-4-3-5-16(12-15)24-8-10-25(11-9-24)20-14-23-19(13-22)17-6-1-2-7-18(17)20/h1-7,12,14H,8-11,13,22H2
InChIKeyDCAJCQVJSYZKAN-UHFFFAOYSA-N
XLogP3.67
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.87
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-[1-[(3-chlorophenyl)methyl]isoquinolin-4-yl]piperazin-1-yl]pyridin-3-amine
CID 71066686
[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]methanamine
CID 28801360
1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(pyridin-3-ylmethyl)phthalazine
CID 20875710
5-[4-(3-chlorophenyl)piperazin-1-yl]-3-methylpyridin-2-amine
CID 83970369
2-[2-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]ethanol
CID 67827124
2-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylpropan-1-amine
CID 9161461
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]pyrimidine
CID 171909306
[2-(aminomethyl)phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 110452050
[5-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1,2-oxazol-3-yl]methanamine
CID 62424244
1-[5-(chloromethyl)-2-pyridinyl]-4-(3-chlorophenyl)piperazine
CID 61256997
4-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-5-amine
CID 79910450
2-chloro-4-[4-(3-chlorophenyl)piperazin-1-yl]-5-methylpyrimidine
CID 79075282

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-chlorophenyl)piperazin-1-yl]isoquinolin-1-yl]methanamine?
The IUPAC name of [4-[4-(3-chlorophenyl)piperazin-1-yl]isoquinolin-1-yl]methanamine (CID 134091277) is [4-[4-(3-chlorophenyl)piperazin-1-yl]isoquinolin-1-yl]methanamine.
What is the SMILES notation for [4-[4-(3-chlorophenyl)piperazin-1-yl]isoquinolin-1-yl]methanamine?
The canonical SMILES for [4-[4-(3-chlorophenyl)piperazin-1-yl]isoquinolin-1-yl]methanamine is NCc1ncc(N2CCN(c3cccc(Cl)c3)CC2)c2ccccc12.
What is the InChIKey of [4-[4-(3-chlorophenyl)piperazin-1-yl]isoquinolin-1-yl]methanamine?
The InChIKey is DCAJCQVJSYZKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4/c21-15-4-3-5-16(12-15)24-8-10-25(11-9-24)20-14-23-19(13-22)17-6-1-2-7-18(17)20/h1-7,12,14H,8-11,13,22H2.
What are the key properties of [4-[4-(3-chlorophenyl)piperazin-1-yl]isoquinolin-1-yl]methanamine?
[4-[4-(3-chlorophenyl)piperazin-1-yl]isoquinolin-1-yl]methanamine has a molecular weight of 352.87 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-chlorophenyl)piperazin-1-yl]isoquinolin-1-yl]methanamine is sourced from PubChem (CID 134091277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).