N-(2-ethoxyethyl)-3-methyl-8-nitroisoquinolin-5-amine

C14H17N3O3 — CID 102714260

IUPACN-(2-ethoxyethyl)-3-methyl-8-nitroisoquinolin-5-amine
SMILESCCOCCNc1ccc([N+](=O)[O-])c2cnc(C)cc12
InChIInChI=1S/C14H17N3O3/c1-3-20-7-6-15-13-4-5-14(17(18)19)12-9-16-10(2)8-11(12)13/h4-5,8-9,15H,3,6-7H2,1-2H3
InChIKeyPLEGMSFKFFJDJX-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.90
Rot. Bonds6

About N-(2-ethoxyethyl)-3-methyl-8-nitroisoquinolin-5-amine

N-(2-ethoxyethyl)-3-methyl-8-nitroisoquinolin-5-amine (PubChem CID 102714260) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is N-(2-ethoxyethyl)-3-methyl-8-nitroisoquinolin-5-amine.

Molecular Properties

Compound NameN-(2-ethoxyethyl)-3-methyl-8-nitroisoquinolin-5-amine
PubChem CID102714260
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC NameN-(2-ethoxyethyl)-3-methyl-8-nitroisoquinolin-5-amine
SMILESCCOCCNc1ccc([N+](=O)[O-])c2cnc(C)cc12
InChIInChI=1S/C14H17N3O3/c1-3-20-7-6-15-13-4-5-14(17(18)19)12-9-16-10(2)8-11(12)13/h4-5,8-9,15H,3,6-7H2,1-2H3
InChIKeyPLEGMSFKFFJDJX-UHFFFAOYSA-N
XLogP2.90
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.90
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-butyl-3-methyl-8-nitroisoquinolin-5-amine
CID 102714212
N-(2-ethoxyethyl)-8-nitroisoquinolin-5-amine
CID 43591262
5-N-(2-ethoxyethyl)-3-methylisoquinoline-5,8-diamine
CID 102713105
N,3-dimethyl-8-nitroisoquinolin-5-amine
CID 102714194
3-methyl-8-nitro-N-(1H-pyrazol-5-ylmethyl)isoquinolin-5-amine
CID 102714282
2-methyl-2-N-(3-methyl-8-nitroisoquinolin-5-yl)propane-1,2-diamine
CID 102714544
3-methyl-8-nitro-N-(thiophen-3-ylmethyl)isoquinolin-5-amine
CID 102714314
3-methyl-8-nitro-N-(1,3-thiazol-5-ylmethyl)isoquinolin-5-amine
CID 102714482
[1-[[(3-methyl-8-nitroisoquinolin-5-yl)amino]methyl]cyclopropyl]methanol
CID 102714364
N-(2-ethoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43591237
2-[(3-methyl-8-nitroisoquinolin-5-yl)amino]propan-1-ol
CID 102714244
N-hex-1-yn-3-yl-3-methyl-8-nitroisoquinolin-5-amine
CID 106231633

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyethyl)-3-methyl-8-nitroisoquinolin-5-amine?
The IUPAC name of N-(2-ethoxyethyl)-3-methyl-8-nitroisoquinolin-5-amine (CID 102714260) is N-(2-ethoxyethyl)-3-methyl-8-nitroisoquinolin-5-amine.
What is the SMILES notation for N-(2-ethoxyethyl)-3-methyl-8-nitroisoquinolin-5-amine?
The canonical SMILES for N-(2-ethoxyethyl)-3-methyl-8-nitroisoquinolin-5-amine is CCOCCNc1ccc([N+](=O)[O-])c2cnc(C)cc12.
What is the InChIKey of N-(2-ethoxyethyl)-3-methyl-8-nitroisoquinolin-5-amine?
The InChIKey is PLEGMSFKFFJDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-3-20-7-6-15-13-4-5-14(17(18)19)12-9-16-10(2)8-11(12)13/h4-5,8-9,15H,3,6-7H2,1-2H3.
What are the key properties of N-(2-ethoxyethyl)-3-methyl-8-nitroisoquinolin-5-amine?
N-(2-ethoxyethyl)-3-methyl-8-nitroisoquinolin-5-amine has a molecular weight of 275.31 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-(2-ethoxyethyl)-3-methyl-8-nitroisoquinolin-5-amine is sourced from PubChem (CID 102714260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).