N-(3,4-dihydro-2H-chromen-3-ylmethyl)-8-nitroisoquinolin-5-amine

C19H17N3O3 — CID 51210488

IUPACN-(3,4-dihydro-2H-chromen-3-ylmethyl)-8-nitroisoquinolin-5-amine
SMILESO=[N+]([O-])c1ccc(NCC2COc3ccccc3C2)c2ccncc12
InChIInChI=1S/C19H17N3O3/c23-22(24)18-6-5-17(15-7-8-20-11-16(15)18)21-10-13-9-14-3-1-2-4-19(14)25-12-13/h1-8,11,13,21H,9-10,12H2
InChIKeyBCOWQPSAFCCWDQ-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.81
Rot. Bonds4

About N-(3,4-dihydro-2H-chromen-3-ylmethyl)-8-nitroisoquinolin-5-amine

N-(3,4-dihydro-2H-chromen-3-ylmethyl)-8-nitroisoquinolin-5-amine (PubChem CID 51210488) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-chromen-3-ylmethyl)-8-nitroisoquinolin-5-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-chromen-3-ylmethyl)-8-nitroisoquinolin-5-amine
PubChem CID51210488
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC NameN-(3,4-dihydro-2H-chromen-3-ylmethyl)-8-nitroisoquinolin-5-amine
SMILESO=[N+]([O-])c1ccc(NCC2COc3ccccc3C2)c2ccncc12
InChIInChI=1S/C19H17N3O3/c23-22(24)18-6-5-17(15-7-8-20-11-16(15)18)21-10-13-9-14-3-1-2-4-19(14)25-12-13/h1-8,11,13,21H,9-10,12H2
InChIKeyBCOWQPSAFCCWDQ-UHFFFAOYSA-N
XLogP3.81
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.81
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-[(2-fluorophenyl)methyl]-8-nitroisoquinolin-5-amine
CID 26452304
5-nitro-N-(pyrrolidin-3-ylmethyl)isoquinolin-8-amine
CID 103142263
N-(morpholin-2-ylmethyl)-8-nitroisoquinolin-5-amine
CID 115324182
N-(1,4-dithian-2-ylmethyl)-8-nitroisoquinolin-5-amine
CID 115685336
5-nitro-N-(piperidin-3-ylmethyl)isoquinolin-8-amine
CID 103142047
dimethyl-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]azanium
CID 7830183
8-nitro-N-(3,3,3-trifluoropropyl)isoquinolin-5-amine
CID 63227223
N-(2,2-difluoroethyl)-8-nitroisoquinolin-5-amine
CID 79099061
N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-8-nitroisoquinolin-5-amine
CID 98846267
N-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]acetamide
CID 43397796
N'-(8-nitroisoquinolin-5-yl)-N-propylethane-1,2-diamine
CID 62663928
N'-methyl-N-(8-nitroisoquinolin-5-yl)-N'-propan-2-ylethane-1,2-diamine
CID 62640892

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-chromen-3-ylmethyl)-8-nitroisoquinolin-5-amine?
The IUPAC name of N-(3,4-dihydro-2H-chromen-3-ylmethyl)-8-nitroisoquinolin-5-amine (CID 51210488) is N-(3,4-dihydro-2H-chromen-3-ylmethyl)-8-nitroisoquinolin-5-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-chromen-3-ylmethyl)-8-nitroisoquinolin-5-amine?
The canonical SMILES for N-(3,4-dihydro-2H-chromen-3-ylmethyl)-8-nitroisoquinolin-5-amine is O=[N+]([O-])c1ccc(NCC2COc3ccccc3C2)c2ccncc12.
What is the InChIKey of N-(3,4-dihydro-2H-chromen-3-ylmethyl)-8-nitroisoquinolin-5-amine?
The InChIKey is BCOWQPSAFCCWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c23-22(24)18-6-5-17(15-7-8-20-11-16(15)18)21-10-13-9-14-3-1-2-4-19(14)25-12-13/h1-8,11,13,21H,9-10,12H2.
What are the key properties of N-(3,4-dihydro-2H-chromen-3-ylmethyl)-8-nitroisoquinolin-5-amine?
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-8-nitroisoquinolin-5-amine has a molecular weight of 335.36 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-chromen-3-ylmethyl)-8-nitroisoquinolin-5-amine is sourced from PubChem (CID 51210488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).