2-methyl-1-[methyl-(5-nitroisoquinolin-8-yl)amino]propan-2-ol

C14H17N3O3 — CID 103142590

IUPAC2-methyl-1-[methyl-(5-nitroisoquinolin-8-yl)amino]propan-2-ol
SMILESCN(CC(C)(C)O)c1ccc([N+](=O)[O-])c2ccncc12
InChIInChI=1S/C14H17N3O3/c1-14(2,18)9-16(3)12-4-5-13(17(19)20)10-6-7-15-8-11(10)12/h4-8,18H,9H2,1-3H3
InChIKeyMZFIOVVFNKKABF-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.35
Rot. Bonds4

About 2-methyl-1-[methyl-(5-nitroisoquinolin-8-yl)amino]propan-2-ol

2-methyl-1-[methyl-(5-nitroisoquinolin-8-yl)amino]propan-2-ol (PubChem CID 103142590) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-methyl-1-[methyl-(5-nitroisoquinolin-8-yl)amino]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[methyl-(5-nitroisoquinolin-8-yl)amino]propan-2-ol
PubChem CID103142590
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name2-methyl-1-[methyl-(5-nitroisoquinolin-8-yl)amino]propan-2-ol
SMILESCN(CC(C)(C)O)c1ccc([N+](=O)[O-])c2ccncc12
InChIInChI=1S/C14H17N3O3/c1-14(2,18)9-16(3)12-4-5-13(17(19)20)10-6-7-15-8-11(10)12/h4-8,18H,9H2,1-3H3
InChIKeyMZFIOVVFNKKABF-UHFFFAOYSA-N
XLogP2.35
TPSA79.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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

methyl 3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanoate
CID 103142787
1-[benzyl-(8-nitroisoquinolin-5-yl)amino]-2-methylpropan-2-ol
CID 133435518
2-methyl-3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanenitrile
CID 103140594
3-[methyl-(8-nitroisoquinolin-5-yl)amino]propanoic acid
CID 60987204
N,N-diethyl-2-[methyl-(8-nitroisoquinolin-5-yl)amino]acetamide
CID 18084821
2-[(5-nitroisoquinolin-8-yl)-propylamino]ethanol
CID 103142518
N-(2-ethoxyethyl)-N-methyl-8-nitroisoquinolin-5-amine
CID 133446090
N-[(4-bromophenyl)methyl]-N-methyl-8-nitroisoquinolin-5-amine
CID 31055462
2-[2-hydroxyethyl-(8-nitroisoquinolin-5-yl)amino]ethanol
CID 61233836
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
1-(5-nitroisoquinolin-8-yl)ethanol
CID 167328366

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[methyl-(5-nitroisoquinolin-8-yl)amino]propan-2-ol?
The IUPAC name of 2-methyl-1-[methyl-(5-nitroisoquinolin-8-yl)amino]propan-2-ol (CID 103142590) is 2-methyl-1-[methyl-(5-nitroisoquinolin-8-yl)amino]propan-2-ol.
What is the SMILES notation for 2-methyl-1-[methyl-(5-nitroisoquinolin-8-yl)amino]propan-2-ol?
The canonical SMILES for 2-methyl-1-[methyl-(5-nitroisoquinolin-8-yl)amino]propan-2-ol is CN(CC(C)(C)O)c1ccc([N+](=O)[O-])c2ccncc12.
What is the InChIKey of 2-methyl-1-[methyl-(5-nitroisoquinolin-8-yl)amino]propan-2-ol?
The InChIKey is MZFIOVVFNKKABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-14(2,18)9-16(3)12-4-5-13(17(19)20)10-6-7-15-8-11(10)12/h4-8,18H,9H2,1-3H3.
What are the key properties of 2-methyl-1-[methyl-(5-nitroisoquinolin-8-yl)amino]propan-2-ol?
2-methyl-1-[methyl-(5-nitroisoquinolin-8-yl)amino]propan-2-ol has a molecular weight of 275.31 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[methyl-(5-nitroisoquinolin-8-yl)amino]propan-2-ol is sourced from PubChem (CID 103142590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).