2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine

C15H19BrN4 — CID 114524104

IUPAC2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
SMILESCc1nn(C)c(CN2CCc3cccc(N)c3C2)c1Br
InChIInChI=1S/C15H19BrN4/c1-10-15(16)14(19(2)18-10)9-20-7-6-11-4-3-5-13(17)12(11)8-20/h3-5H,6-9,17H2,1-2H3
InChIKeyQWGRDWSUQXRIMW-UHFFFAOYSA-N
MW335.25 g/mol
LogP2.63
Rot. Bonds2

About 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine

2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine (PubChem CID 114524104) has the molecular formula C15H19BrN4 and a molecular weight of 335.25 g/mol. Its IUPAC name is 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine.

Molecular Properties

Compound Name2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
PubChem CID114524104
Molecular FormulaC15H19BrN4
Molecular Weight335.25 g/mol
Exact Mass334.08
IUPAC Name2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
SMILESCc1nn(C)c(CN2CCc3cccc(N)c3C2)c1Br
InChIInChI=1S/C15H19BrN4/c1-10-15(16)14(19(2)18-10)9-20-7-6-11-4-3-5-13(17)12(11)8-20/h3-5H,6-9,17H2,1-2H3
InChIKeyQWGRDWSUQXRIMW-UHFFFAOYSA-N
XLogP2.63
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 114524115
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522540
2-[(5-bromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522016
2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522494
2-[(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 102841985
2-(2-aminoethyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 82581881
2-[(3,4-dimethylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114521933
2-[(4-amino-3-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine;hydrochloride
CID 118705147
2-[(2-propylpyrazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114556435
2-[(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 106817889
2-[(4-propan-2-ylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522644
2-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methylphenol
CID 114522227

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine?
The IUPAC name of 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine (CID 114524104) is 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine.
What is the SMILES notation for 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine?
The canonical SMILES for 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine is Cc1nn(C)c(CN2CCc3cccc(N)c3C2)c1Br.
What is the InChIKey of 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine?
The InChIKey is QWGRDWSUQXRIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4/c1-10-15(16)14(19(2)18-10)9-20-7-6-11-4-3-5-13(17)12(11)8-20/h3-5H,6-9,17H2,1-2H3.
What are the key properties of 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine?
2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine has a molecular weight of 335.25 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine is sourced from PubChem (CID 114524104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).