N-ethyl-5-nitro-N-pyrrolidin-3-ylisoquinolin-8-amine

C15H18N4O2 — CID 103142103

IUPACN-ethyl-5-nitro-N-pyrrolidin-3-ylisoquinolin-8-amine
SMILESCCN(c1ccc([N+](=O)[O-])c2ccncc12)C1CCNC1
InChIInChI=1S/C15H18N4O2/c1-2-18(11-5-7-16-9-11)14-3-4-15(19(20)21)12-6-8-17-10-13(12)14/h3-4,6,8,10-11,16H,2,5,7,9H2,1H3
InChIKeyYLAXRWLZCKIBLZ-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.33
Rot. Bonds4

About N-ethyl-5-nitro-N-pyrrolidin-3-ylisoquinolin-8-amine

N-ethyl-5-nitro-N-pyrrolidin-3-ylisoquinolin-8-amine (PubChem CID 103142103) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is N-ethyl-5-nitro-N-pyrrolidin-3-ylisoquinolin-8-amine.

Molecular Properties

Compound NameN-ethyl-5-nitro-N-pyrrolidin-3-ylisoquinolin-8-amine
PubChem CID103142103
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC NameN-ethyl-5-nitro-N-pyrrolidin-3-ylisoquinolin-8-amine
SMILESCCN(c1ccc([N+](=O)[O-])c2ccncc12)C1CCNC1
InChIInChI=1S/C15H18N4O2/c1-2-18(11-5-7-16-9-11)14-3-4-15(19(20)21)12-6-8-17-10-13(12)14/h3-4,6,8,10-11,16H,2,5,7,9H2,1H3
InChIKeyYLAXRWLZCKIBLZ-UHFFFAOYSA-N
XLogP2.33
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.33
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'}

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Related Compounds

N-ethyl-3-nitro-N-piperidin-3-ylpyridin-4-amine
CID 63638439
4-[ethyl(pyrrolidin-3-yl)amino]-3-nitrobenzamide
CID 63299887
N-ethyl-3-nitro-N-pyrrolidin-3-ylquinolin-4-amine
CID 103964777
5-nitro-N-(pyrrolidin-3-ylmethyl)isoquinolin-8-amine
CID 103142263
3-[ethyl(pyrrolidin-3-yl)amino]-N-methyl-4-nitrobenzamide
CID 82993269
4-[ethyl(pyrrolidin-3-yl)amino]-N-methyl-3-nitrobenzamide
CID 82992888
N-ethyl-N-(4-methyl-2-nitrophenyl)piperidin-3-amine
CID 63636312
N-ethyl-N-(2-methyl-6-nitrophenyl)pyrrolidin-3-amine
CID 115553862
N-(5-bromo-2-nitrophenyl)-N-ethylpiperidin-3-amine
CID 65343726
6-methyl-3-nitro-N-propyl-N-pyrrolidin-3-ylpyridin-2-amine
CID 81135778
N-ethyl-N-(2-fluoro-5-methoxy-4-nitrophenyl)pyrrolidin-3-amine
CID 107260461
2-[(5-nitroisoquinolin-8-yl)-propylamino]ethanol
CID 103142518

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-nitro-N-pyrrolidin-3-ylisoquinolin-8-amine?
The IUPAC name of N-ethyl-5-nitro-N-pyrrolidin-3-ylisoquinolin-8-amine (CID 103142103) is N-ethyl-5-nitro-N-pyrrolidin-3-ylisoquinolin-8-amine.
What is the SMILES notation for N-ethyl-5-nitro-N-pyrrolidin-3-ylisoquinolin-8-amine?
The canonical SMILES for N-ethyl-5-nitro-N-pyrrolidin-3-ylisoquinolin-8-amine is CCN(c1ccc([N+](=O)[O-])c2ccncc12)C1CCNC1.
What is the InChIKey of N-ethyl-5-nitro-N-pyrrolidin-3-ylisoquinolin-8-amine?
The InChIKey is YLAXRWLZCKIBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-2-18(11-5-7-16-9-11)14-3-4-15(19(20)21)12-6-8-17-10-13(12)14/h3-4,6,8,10-11,16H,2,5,7,9H2,1H3.
What are the key properties of N-ethyl-5-nitro-N-pyrrolidin-3-ylisoquinolin-8-amine?
N-ethyl-5-nitro-N-pyrrolidin-3-ylisoquinolin-8-amine has a molecular weight of 286.33 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-nitro-N-pyrrolidin-3-ylisoquinolin-8-amine is sourced from PubChem (CID 103142103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).