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

C14H17N3O3 — CID 133446090

IUPACN-(2-ethoxyethyl)-N-methyl-8-nitroisoquinolin-5-amine
SMILESCCOCCN(C)c1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C14H17N3O3/c1-3-20-9-8-16(2)13-4-5-14(17(18)19)12-10-15-7-6-11(12)13/h4-7,10H,3,8-9H2,1-2H3
InChIKeyLKOKQHMPTPNNIA-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.62
Rot. Bonds6

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

N-(2-ethoxyethyl)-N-methyl-8-nitroisoquinolin-5-amine (PubChem CID 133446090) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is N-(2-ethoxyethyl)-N-methyl-8-nitroisoquinolin-5-amine.

Molecular Properties

Compound NameN-(2-ethoxyethyl)-N-methyl-8-nitroisoquinolin-5-amine
PubChem CID133446090
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC NameN-(2-ethoxyethyl)-N-methyl-8-nitroisoquinolin-5-amine
SMILESCCOCCN(C)c1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C14H17N3O3/c1-3-20-9-8-16(2)13-4-5-14(17(18)19)12-10-15-7-6-11(12)13/h4-7,10H,3,8-9H2,1-2H3
InChIKeyLKOKQHMPTPNNIA-UHFFFAOYSA-N
XLogP2.62
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
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

3-[methyl-(8-nitroisoquinolin-5-yl)amino]propanoic acid
CID 60987204
N,N-diethyl-2-[methyl-(8-nitroisoquinolin-5-yl)amino]acetamide
CID 18084821
N-(2-ethoxyethyl)-8-nitroisoquinolin-5-amine
CID 43591262
methyl 3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanoate
CID 103142787
N-[(4-bromophenyl)methyl]-N-methyl-8-nitroisoquinolin-5-amine
CID 31055462
N-methyl-N-[3-(2-methylimidazol-1-yl)propyl]-8-nitroisoquinolin-5-amine
CID 133398230
2-[2-hydroxyethyl-(8-nitroisoquinolin-5-yl)amino]ethanol
CID 61233836
2-methyl-1-[methyl-(5-nitroisoquinolin-8-yl)amino]propan-2-ol
CID 103142590
N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-8-nitroisoquinolin-5-amine
CID 133288140
N-methyl-8-nitro-N-(pyrrolidin-2-ylmethyl)isoquinolin-5-amine
CID 106618745
N-methyl-N-[(1-methylpiperidin-3-yl)methyl]-8-nitroisoquinolin-5-amine
CID 133315097
(1S)-1-[4-[2-ethoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
CID 81057163

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyethyl)-N-methyl-8-nitroisoquinolin-5-amine?
The IUPAC name of N-(2-ethoxyethyl)-N-methyl-8-nitroisoquinolin-5-amine (CID 133446090) is N-(2-ethoxyethyl)-N-methyl-8-nitroisoquinolin-5-amine.
What is the SMILES notation for N-(2-ethoxyethyl)-N-methyl-8-nitroisoquinolin-5-amine?
The canonical SMILES for N-(2-ethoxyethyl)-N-methyl-8-nitroisoquinolin-5-amine is CCOCCN(C)c1ccc([N+](=O)[O-])c2cnccc12.
What is the InChIKey of N-(2-ethoxyethyl)-N-methyl-8-nitroisoquinolin-5-amine?
The InChIKey is LKOKQHMPTPNNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-3-20-9-8-16(2)13-4-5-14(17(18)19)12-10-15-7-6-11(12)13/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of N-(2-ethoxyethyl)-N-methyl-8-nitroisoquinolin-5-amine?
N-(2-ethoxyethyl)-N-methyl-8-nitroisoquinolin-5-amine has a molecular weight of 275.31 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyethyl)-N-methyl-8-nitroisoquinolin-5-amine is sourced from PubChem (CID 133446090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).