N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]isoquinolin-1-amine;hydrobromide

C24H31BrN4 — CID 67631277

IUPACN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]isoquinolin-1-amine;hydrobromide
SMILESBr.Cc1cccc(N2CCN(CCCNc3nccc4ccccc34)CC2)c1C
InChIInChI=1S/C24H30N4.BrH/c1-19-7-5-10-23(20(19)2)28-17-15-27(16-18-28)14-6-12-25-24-22-9-4-3-8-21(22)11-13-26-24;/h3-5,7-11,13H,6,12,14-18H2,1-2H3,(H,25,26);1H
InChIKeyJMMLHSGFPCJBCY-UHFFFAOYSA-N
MW455.44 g/mol
LogP5.05
Rot. Bonds6

About N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]isoquinolin-1-amine;hydrobromide

N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]isoquinolin-1-amine;hydrobromide (PubChem CID 67631277) has the molecular formula C24H31BrN4 and a molecular weight of 455.44 g/mol. Its IUPAC name is N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]isoquinolin-1-amine;hydrobromide.

Molecular Properties

Compound NameN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]isoquinolin-1-amine;hydrobromide
PubChem CID67631277
Molecular FormulaC24H31BrN4
Molecular Weight455.44 g/mol
Exact Mass454.17
IUPAC NameN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]isoquinolin-1-amine;hydrobromide
SMILESBr.Cc1cccc(N2CCN(CCCNc3nccc4ccccc34)CC2)c1C
InChIInChI=1S/C24H30N4.BrH/c1-19-7-5-10-23(20(19)2)28-17-15-27(16-18-28)14-6-12-25-24-22-9-4-3-8-21(22)11-13-26-24;/h3-5,7-11,13H,6,12,14-18H2,1-2H3,(H,25,26);1H
InChIKeyJMMLHSGFPCJBCY-UHFFFAOYSA-N
XLogP5.05
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.44
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-4-methylquinolin-2-amine
CID 22998888
N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-4-phenylpyridin-2-amine;dihydrochloride
CID 162306694
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methoxy-2,6-dimethylpyrimidine-4-carboxamide;hydrochloride
CID 52949205
N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;hydrochloride
CID 21202821
methyl 4-[[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 28958060
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2,5-dimethyl-1-phenylimidazole-4-carboxamide;dihydrochloride
CID 54576800
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-amine
CID 133321160
2-methyl-3-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylamino]naphthalene-1,4-dione
CID 130182218
1-(2-chloroethyl)-4-(2,3-dimethylphenyl)piperazine
CID 61286908
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(3-methoxypropyl)pyrimidin-2-amine
CID 112886226
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile
CID 11107993
5-bromo-N-(3-pyrrolidin-1-ylpropyl)isoquinolin-1-amine
CID 106538484

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]isoquinolin-1-amine;hydrobromide?
The IUPAC name of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]isoquinolin-1-amine;hydrobromide (CID 67631277) is N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]isoquinolin-1-amine;hydrobromide.
What is the SMILES notation for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]isoquinolin-1-amine;hydrobromide?
The canonical SMILES for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]isoquinolin-1-amine;hydrobromide is Br.Cc1cccc(N2CCN(CCCNc3nccc4ccccc34)CC2)c1C.
What is the InChIKey of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]isoquinolin-1-amine;hydrobromide?
The InChIKey is JMMLHSGFPCJBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4.BrH/c1-19-7-5-10-23(20(19)2)28-17-15-27(16-18-28)14-6-12-25-24-22-9-4-3-8-21(22)11-13-26-24;/h3-5,7-11,13H,6,12,14-18H2,1-2H3,(H,25,26);1H.
What are the key properties of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]isoquinolin-1-amine;hydrobromide?
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]isoquinolin-1-amine;hydrobromide has a molecular weight of 455.44 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]isoquinolin-1-amine;hydrobromide is sourced from PubChem (CID 67631277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).