N-(isoquinolin-5-ylmethyl)-2-(1-methylpyrazol-3-yl)ethanamine

C16H18N4 — CID 104626991

IUPACN-(isoquinolin-5-ylmethyl)-2-(1-methylpyrazol-3-yl)ethanamine
SMILESCn1ccc(CCNCc2cccc3cnccc23)n1
InChIInChI=1S/C16H18N4/c1-20-10-7-15(19-20)5-8-17-11-13-3-2-4-14-12-18-9-6-16(13)14/h2-4,6-7,9-10,12,17H,5,8,11H2,1H3
InChIKeyQGHCQWSHCRMRIG-UHFFFAOYSA-N
MW266.35 g/mol
LogP2.30
Rot. Bonds5

About N-(isoquinolin-5-ylmethyl)-2-(1-methylpyrazol-3-yl)ethanamine

N-(isoquinolin-5-ylmethyl)-2-(1-methylpyrazol-3-yl)ethanamine (PubChem CID 104626991) has the molecular formula C16H18N4 and a molecular weight of 266.35 g/mol. Its IUPAC name is N-(isoquinolin-5-ylmethyl)-2-(1-methylpyrazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-(isoquinolin-5-ylmethyl)-2-(1-methylpyrazol-3-yl)ethanamine
PubChem CID104626991
Molecular FormulaC16H18N4
Molecular Weight266.35 g/mol
Exact Mass266.15
IUPAC NameN-(isoquinolin-5-ylmethyl)-2-(1-methylpyrazol-3-yl)ethanamine
SMILESCn1ccc(CCNCc2cccc3cnccc23)n1
InChIInChI=1S/C16H18N4/c1-20-10-7-15(19-20)5-8-17-11-13-3-2-4-14-12-18-9-6-16(13)14/h2-4,6-7,9-10,12,17H,5,8,11H2,1H3
InChIKeyQGHCQWSHCRMRIG-UHFFFAOYSA-N
XLogP2.30
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 52.30
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-[(2-chlorophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 113434541
1-isoquinolin-5-yl-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 62823191
N-(isoquinolin-5-ylmethyl)-2-(1,3-thiazol-2-yl)ethanamine
CID 63242304
2-(1-methylpyrazol-3-yl)-N-[(6-methyl-2-pyridinyl)methyl]ethanamine
CID 114143921
N-[(1-methylpyrazol-3-yl)methyl]-2-pyridin-3-ylethanamine
CID 78921214
2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]benzoic acid
CID 114144038
N-(isoquinolin-5-ylmethyl)-5-methylsulfanylpentan-1-amine
CID 104923096
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-(1-methylpyrazol-3-yl)ethanamine
CID 104626830
2-(1-methylpyrazol-3-yl)-N-[(2,4,5-trimethylphenyl)methyl]ethanamine
CID 104627051
2-butoxy-N-(isoquinolin-5-ylmethyl)ethanamine
CID 62824958
N-[(4-chloro-2-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 113461526
N-(isoquinolin-5-ylmethyl)-1-(1-methylpyrrolidin-3-yl)methanamine
CID 55118761

Frequently Asked Questions

What is the IUPAC name of N-(isoquinolin-5-ylmethyl)-2-(1-methylpyrazol-3-yl)ethanamine?
The IUPAC name of N-(isoquinolin-5-ylmethyl)-2-(1-methylpyrazol-3-yl)ethanamine (CID 104626991) is N-(isoquinolin-5-ylmethyl)-2-(1-methylpyrazol-3-yl)ethanamine.
What is the SMILES notation for N-(isoquinolin-5-ylmethyl)-2-(1-methylpyrazol-3-yl)ethanamine?
The canonical SMILES for N-(isoquinolin-5-ylmethyl)-2-(1-methylpyrazol-3-yl)ethanamine is Cn1ccc(CCNCc2cccc3cnccc23)n1.
What is the InChIKey of N-(isoquinolin-5-ylmethyl)-2-(1-methylpyrazol-3-yl)ethanamine?
The InChIKey is QGHCQWSHCRMRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4/c1-20-10-7-15(19-20)5-8-17-11-13-3-2-4-14-12-18-9-6-16(13)14/h2-4,6-7,9-10,12,17H,5,8,11H2,1H3.
What are the key properties of N-(isoquinolin-5-ylmethyl)-2-(1-methylpyrazol-3-yl)ethanamine?
N-(isoquinolin-5-ylmethyl)-2-(1-methylpyrazol-3-yl)ethanamine has a molecular weight of 266.35 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(isoquinolin-5-ylmethyl)-2-(1-methylpyrazol-3-yl)ethanamine is sourced from PubChem (CID 104626991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).