1-[benzyl-(8-nitroisoquinolin-5-yl)amino]-2-methylpropan-2-ol

C20H21N3O3 — CID 133435518

IUPAC1-[benzyl-(8-nitroisoquinolin-5-yl)amino]-2-methylpropan-2-ol
SMILESCC(C)(O)CN(Cc1ccccc1)c1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C20H21N3O3/c1-20(2,24)14-22(13-15-6-4-3-5-7-15)18-8-9-19(23(25)26)17-12-21-11-10-16(17)18/h3-12,24H,13-14H2,1-2H3
InChIKeyWHKVEVUZTYYGMM-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.92
Rot. Bonds6

About 1-[benzyl-(8-nitroisoquinolin-5-yl)amino]-2-methylpropan-2-ol

1-[benzyl-(8-nitroisoquinolin-5-yl)amino]-2-methylpropan-2-ol (PubChem CID 133435518) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 1-[benzyl-(8-nitroisoquinolin-5-yl)amino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[benzyl-(8-nitroisoquinolin-5-yl)amino]-2-methylpropan-2-ol
PubChem CID133435518
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name1-[benzyl-(8-nitroisoquinolin-5-yl)amino]-2-methylpropan-2-ol
SMILESCC(C)(O)CN(Cc1ccccc1)c1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C20H21N3O3/c1-20(2,24)14-22(13-15-6-4-3-5-7-15)18-8-9-19(23(25)26)17-12-21-11-10-16(17)18/h3-12,24H,13-14H2,1-2H3
InChIKeyWHKVEVUZTYYGMM-UHFFFAOYSA-N
XLogP3.92
TPSA79.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.92
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-methyl-1-[methyl-(5-nitroisoquinolin-8-yl)amino]propan-2-ol
CID 103142590
2-[2-hydroxyethyl-(8-nitroisoquinolin-5-yl)amino]ethanol
CID 61233836
N,N-dibenzyl-3-nitropyridin-4-amine
CID 69170535
N-[(4-bromophenyl)methyl]-N-methyl-8-nitroisoquinolin-5-amine
CID 31055462
3-[methyl-(8-nitroisoquinolin-5-yl)amino]propanoic acid
CID 60987204
2-[benzyl-(3-nitro-4-pyridinyl)amino]ethanol
CID 62115116
2-[(5-nitroisoquinolin-8-yl)-propylamino]ethanol
CID 103142518
N,N-diethyl-2-[methyl-(8-nitroisoquinolin-5-yl)amino]acetamide
CID 18084821
3-(8-nitroisoquinolin-5-yl)butan-2-ol
CID 55161828
6-(dibenzylamino)-5-nitropyridine-2-carboxylic acid
CID 67420399
3,3-dimethyl-1-(8-nitroisoquinolin-5-yl)butan-2-ol
CID 63200945
N-(2-ethoxyethyl)-N-methyl-8-nitroisoquinolin-5-amine
CID 133446090

Frequently Asked Questions

What is the IUPAC name of 1-[benzyl-(8-nitroisoquinolin-5-yl)amino]-2-methylpropan-2-ol?
The IUPAC name of 1-[benzyl-(8-nitroisoquinolin-5-yl)amino]-2-methylpropan-2-ol (CID 133435518) is 1-[benzyl-(8-nitroisoquinolin-5-yl)amino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[benzyl-(8-nitroisoquinolin-5-yl)amino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[benzyl-(8-nitroisoquinolin-5-yl)amino]-2-methylpropan-2-ol is CC(C)(O)CN(Cc1ccccc1)c1ccc([N+](=O)[O-])c2cnccc12.
What is the InChIKey of 1-[benzyl-(8-nitroisoquinolin-5-yl)amino]-2-methylpropan-2-ol?
The InChIKey is WHKVEVUZTYYGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-20(2,24)14-22(13-15-6-4-3-5-7-15)18-8-9-19(23(25)26)17-12-21-11-10-16(17)18/h3-12,24H,13-14H2,1-2H3.
What are the key properties of 1-[benzyl-(8-nitroisoquinolin-5-yl)amino]-2-methylpropan-2-ol?
1-[benzyl-(8-nitroisoquinolin-5-yl)amino]-2-methylpropan-2-ol has a molecular weight of 351.41 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl-(8-nitroisoquinolin-5-yl)amino]-2-methylpropan-2-ol is sourced from PubChem (CID 133435518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).