2-(3,3-dimethyl-4H-isoquinolin-1-yl)propanehydrazide

C14H19N3O — CID 2869185

IUPAC2-(3,3-dimethyl-4H-isoquinolin-1-yl)propanehydrazide
SMILESCC(C(=O)NN)C1=NC(C)(C)Cc2ccccc21
InChIInChI=1S/C14H19N3O/c1-9(13(18)17-15)12-11-7-5-4-6-10(11)8-14(2,3)16-12/h4-7,9H,8,15H2,1-3H3,(H,17,18)
InChIKeyHNEWIALWNAFTKK-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.44
Rot. Bonds2

About 2-(3,3-dimethyl-4H-isoquinolin-1-yl)propanehydrazide

2-(3,3-dimethyl-4H-isoquinolin-1-yl)propanehydrazide (PubChem CID 2869185) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)propanehydrazide.

Molecular Properties

Compound Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)propanehydrazide
PubChem CID2869185
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)propanehydrazide
SMILESCC(C(=O)NN)C1=NC(C)(C)Cc2ccccc21
InChIInChI=1S/C14H19N3O/c1-9(13(18)17-15)12-11-7-5-4-6-10(11)8-14(2,3)16-12/h4-7,9H,8,15H2,1-3H3,(H,17,18)
InChIKeyHNEWIALWNAFTKK-UHFFFAOYSA-N
XLogP1.44
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)propanehydrazide?
The IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)propanehydrazide (CID 2869185) is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)propanehydrazide.
What is the SMILES notation for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)propanehydrazide?
The canonical SMILES for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)propanehydrazide is CC(C(=O)NN)C1=NC(C)(C)Cc2ccccc21.
What is the InChIKey of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)propanehydrazide?
The InChIKey is HNEWIALWNAFTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-9(13(18)17-15)12-11-7-5-4-6-10(11)8-14(2,3)16-12/h4-7,9H,8,15H2,1-3H3,(H,17,18).
What are the key properties of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)propanehydrazide?
2-(3,3-dimethyl-4H-isoquinolin-1-yl)propanehydrazide has a molecular weight of 245.33 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)propanehydrazide is sourced from PubChem (CID 2869185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).