2-[(5-nitroisoquinolin-8-yl)-propylamino]ethanol

C14H17N3O3 — CID 103142518

IUPAC2-[(5-nitroisoquinolin-8-yl)-propylamino]ethanol
SMILESCCCN(CCO)c1ccc([N+](=O)[O-])c2ccncc12
InChIInChI=1S/C14H17N3O3/c1-2-7-16(8-9-18)13-3-4-14(17(19)20)11-5-6-15-10-12(11)13/h3-6,10,18H,2,7-9H2,1H3
InChIKeyUCQMKYGDANXDNH-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.35
Rot. Bonds6

About 2-[(5-nitroisoquinolin-8-yl)-propylamino]ethanol

2-[(5-nitroisoquinolin-8-yl)-propylamino]ethanol (PubChem CID 103142518) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-[(5-nitroisoquinolin-8-yl)-propylamino]ethanol.

Molecular Properties

Compound Name2-[(5-nitroisoquinolin-8-yl)-propylamino]ethanol
PubChem CID103142518
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name2-[(5-nitroisoquinolin-8-yl)-propylamino]ethanol
SMILESCCCN(CCO)c1ccc([N+](=O)[O-])c2ccncc12
InChIInChI=1S/C14H17N3O3/c1-2-7-16(8-9-18)13-3-4-14(17(19)20)11-5-6-15-10-12(11)13/h3-6,10,18H,2,7-9H2,1H3
InChIKeyUCQMKYGDANXDNH-UHFFFAOYSA-N
XLogP2.35
TPSA79.50 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 ≤ 52.35
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

2-[2-hydroxyethyl-(8-nitroisoquinolin-5-yl)amino]ethanol
CID 61233836
2-[2-hydroxyethyl-(3-nitro-4-pyridinyl)amino]ethanol
CID 61234932
2-(2-nitro-N-propylanilino)ethanol
CID 61426021
2-methyl-1-[methyl-(5-nitroisoquinolin-8-yl)amino]propan-2-ol
CID 103142590
2-(2,4-dinitro-N-propylanilino)ethanol
CID 61425574
2-(4-methylsulfonyl-2-nitro-N-propylanilino)ethanol
CID 61426082
methyl 3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanoate
CID 103142787
3-(5-nitroisoquinolin-8-yl)sulfanylpropan-1-ol
CID 103141974
3-[methyl-(8-nitroisoquinolin-5-yl)amino]propanoic acid
CID 60987204
N-(2-ethoxyethyl)-N-methyl-8-nitroisoquinolin-5-amine
CID 133446090
N-ethyl-5-nitro-N-pyrrolidin-3-ylisoquinolin-8-amine
CID 103142103
4-[2-hydroxyethyl(propyl)amino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 56806804

Frequently Asked Questions

What is the IUPAC name of 2-[(5-nitroisoquinolin-8-yl)-propylamino]ethanol?
The IUPAC name of 2-[(5-nitroisoquinolin-8-yl)-propylamino]ethanol (CID 103142518) is 2-[(5-nitroisoquinolin-8-yl)-propylamino]ethanol.
What is the SMILES notation for 2-[(5-nitroisoquinolin-8-yl)-propylamino]ethanol?
The canonical SMILES for 2-[(5-nitroisoquinolin-8-yl)-propylamino]ethanol is CCCN(CCO)c1ccc([N+](=O)[O-])c2ccncc12.
What is the InChIKey of 2-[(5-nitroisoquinolin-8-yl)-propylamino]ethanol?
The InChIKey is UCQMKYGDANXDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-2-7-16(8-9-18)13-3-4-14(17(19)20)11-5-6-15-10-12(11)13/h3-6,10,18H,2,7-9H2,1H3.
What are the key properties of 2-[(5-nitroisoquinolin-8-yl)-propylamino]ethanol?
2-[(5-nitroisoquinolin-8-yl)-propylamino]ethanol has a molecular weight of 275.31 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-nitroisoquinolin-8-yl)-propylamino]ethanol is sourced from PubChem (CID 103142518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).