N'-(8-nitroisoquinolin-5-yl)-N-propylethane-1,2-diamine

C14H18N4O2 — CID 62663928

IUPACN'-(8-nitroisoquinolin-5-yl)-N-propylethane-1,2-diamine
SMILESCCCNCCNc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C14H18N4O2/c1-2-6-15-8-9-17-13-3-4-14(18(19)20)12-10-16-7-5-11(12)13/h3-5,7,10,15,17H,2,6,8-9H2,1H3
InChIKeyNDQSPMNSBZPOAD-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.55
Rot. Bonds7

About N'-(8-nitroisoquinolin-5-yl)-N-propylethane-1,2-diamine

N'-(8-nitroisoquinolin-5-yl)-N-propylethane-1,2-diamine (PubChem CID 62663928) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is N'-(8-nitroisoquinolin-5-yl)-N-propylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(8-nitroisoquinolin-5-yl)-N-propylethane-1,2-diamine
PubChem CID62663928
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC NameN'-(8-nitroisoquinolin-5-yl)-N-propylethane-1,2-diamine
SMILESCCCNCCNc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C14H18N4O2/c1-2-6-15-8-9-17-13-3-4-14(18(19)20)12-10-16-7-5-11(12)13/h3-5,7,10,15,17H,2,6,8-9H2,1H3
InChIKeyNDQSPMNSBZPOAD-UHFFFAOYSA-N
XLogP2.55
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-(8-nitroisoquinolin-5-yl)-N-propylethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]acetamide
CID 43397796
N-(2-ethoxyethyl)-8-nitroisoquinolin-5-amine
CID 43591262
dimethyl-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]azanium
CID 7830183
N-(4-methylpentyl)-8-nitroisoquinolin-5-amine
CID 60746317
8-nitro-N-(3,3,3-trifluoropropyl)isoquinolin-5-amine
CID 63227223
N-(2-ethylbutyl)-8-nitroisoquinolin-5-amine
CID 115613221
1-N-(8-nitroisoquinolin-5-yl)butane-1,2-diamine
CID 55228583
N'-methyl-N-(8-nitroisoquinolin-5-yl)-N'-propan-2-ylethane-1,2-diamine
CID 62640892
N-[2-[(5-nitroisoquinolin-8-yl)amino]ethyl]methanesulfonamide
CID 103141336
N-(2-ethoxy-2-methylpropyl)-8-nitroisoquinolin-5-amine
CID 114942880
N-(2,2-difluoroethyl)-8-nitroisoquinolin-5-amine
CID 79099061
N-(3-methylsulfanylpropyl)-5-nitroisoquinolin-8-amine
CID 103141733

Frequently Asked Questions

What is the IUPAC name of N'-(8-nitroisoquinolin-5-yl)-N-propylethane-1,2-diamine?
The IUPAC name of N'-(8-nitroisoquinolin-5-yl)-N-propylethane-1,2-diamine (CID 62663928) is N'-(8-nitroisoquinolin-5-yl)-N-propylethane-1,2-diamine.
What is the SMILES notation for N'-(8-nitroisoquinolin-5-yl)-N-propylethane-1,2-diamine?
The canonical SMILES for N'-(8-nitroisoquinolin-5-yl)-N-propylethane-1,2-diamine is CCCNCCNc1ccc([N+](=O)[O-])c2cnccc12.
What is the InChIKey of N'-(8-nitroisoquinolin-5-yl)-N-propylethane-1,2-diamine?
The InChIKey is NDQSPMNSBZPOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-2-6-15-8-9-17-13-3-4-14(18(19)20)12-10-16-7-5-11(12)13/h3-5,7,10,15,17H,2,6,8-9H2,1H3.
What are the key properties of N'-(8-nitroisoquinolin-5-yl)-N-propylethane-1,2-diamine?
N'-(8-nitroisoquinolin-5-yl)-N-propylethane-1,2-diamine has a molecular weight of 274.32 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(8-nitroisoquinolin-5-yl)-N-propylethane-1,2-diamine is sourced from PubChem (CID 62663928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).