N'-methyl-N-(8-nitroisoquinolin-5-yl)-N'-propan-2-ylethane-1,2-diamine

C15H20N4O2 — CID 62640892

IUPACN'-methyl-N-(8-nitroisoquinolin-5-yl)-N'-propan-2-ylethane-1,2-diamine
SMILESCC(C)N(C)CCNc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C15H20N4O2/c1-11(2)18(3)9-8-17-14-4-5-15(19(20)21)13-10-16-7-6-12(13)14/h4-7,10-11,17H,8-9H2,1-3H3
InChIKeyPFZPVTCPLSQNRX-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.90
Rot. Bonds6

About N'-methyl-N-(8-nitroisoquinolin-5-yl)-N'-propan-2-ylethane-1,2-diamine

N'-methyl-N-(8-nitroisoquinolin-5-yl)-N'-propan-2-ylethane-1,2-diamine (PubChem CID 62640892) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is N'-methyl-N-(8-nitroisoquinolin-5-yl)-N'-propan-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN'-methyl-N-(8-nitroisoquinolin-5-yl)-N'-propan-2-ylethane-1,2-diamine
PubChem CID62640892
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC NameN'-methyl-N-(8-nitroisoquinolin-5-yl)-N'-propan-2-ylethane-1,2-diamine
SMILESCC(C)N(C)CCNc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C15H20N4O2/c1-11(2)18(3)9-8-17-14-4-5-15(19(20)21)13-10-16-7-6-12(13)14/h4-7,10-11,17H,8-9H2,1-3H3
InChIKeyPFZPVTCPLSQNRX-UHFFFAOYSA-N
XLogP2.90
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

N-(4-methylpentyl)-8-nitroisoquinolin-5-amine
CID 60746317
N-(2-ethoxyethyl)-8-nitroisoquinolin-5-amine
CID 43591262
dimethyl-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]azanium
CID 7830183
N'-(8-nitroisoquinolin-5-yl)-N-propylethane-1,2-diamine
CID 62663928
N-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]acetamide
CID 43397796
8-nitro-N-(3,3,3-trifluoropropyl)isoquinolin-5-amine
CID 63227223
N-(2-ethylbutyl)-8-nitroisoquinolin-5-amine
CID 115613221
2-methyl-3-[(8-nitroisoquinolin-5-yl)amino]propanoic acid
CID 62676610
N-(2,2-difluoroethyl)-8-nitroisoquinolin-5-amine
CID 79099061
1-N-(8-nitroisoquinolin-5-yl)butane-1,2-diamine
CID 55228583
3-amino-4-[(8-nitroisoquinolin-5-yl)amino]butan-2-ol
CID 64541070
N-butan-2-yl-8-nitroisoquinolin-5-amine
CID 43386182

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(8-nitroisoquinolin-5-yl)-N'-propan-2-ylethane-1,2-diamine?
The IUPAC name of N'-methyl-N-(8-nitroisoquinolin-5-yl)-N'-propan-2-ylethane-1,2-diamine (CID 62640892) is N'-methyl-N-(8-nitroisoquinolin-5-yl)-N'-propan-2-ylethane-1,2-diamine.
What is the SMILES notation for N'-methyl-N-(8-nitroisoquinolin-5-yl)-N'-propan-2-ylethane-1,2-diamine?
The canonical SMILES for N'-methyl-N-(8-nitroisoquinolin-5-yl)-N'-propan-2-ylethane-1,2-diamine is CC(C)N(C)CCNc1ccc([N+](=O)[O-])c2cnccc12.
What is the InChIKey of N'-methyl-N-(8-nitroisoquinolin-5-yl)-N'-propan-2-ylethane-1,2-diamine?
The InChIKey is PFZPVTCPLSQNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-11(2)18(3)9-8-17-14-4-5-15(19(20)21)13-10-16-7-6-12(13)14/h4-7,10-11,17H,8-9H2,1-3H3.
What are the key properties of N'-methyl-N-(8-nitroisoquinolin-5-yl)-N'-propan-2-ylethane-1,2-diamine?
N'-methyl-N-(8-nitroisoquinolin-5-yl)-N'-propan-2-ylethane-1,2-diamine has a molecular weight of 288.35 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(8-nitroisoquinolin-5-yl)-N'-propan-2-ylethane-1,2-diamine is sourced from PubChem (CID 62640892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).