2-[(3-methyl-8-nitroisoquinolin-5-yl)amino]propan-1-ol

C13H15N3O3 — CID 102714244

IUPAC2-[(3-methyl-8-nitroisoquinolin-5-yl)amino]propan-1-ol
SMILESCc1cc2c(NC(C)CO)ccc([N+](=O)[O-])c2cn1
InChIInChI=1S/C13H15N3O3/c1-8-5-10-11(6-14-8)13(16(18)19)4-3-12(10)15-9(2)7-17/h3-6,9,15,17H,7H2,1-2H3
InChIKeyLGQLRMNCORLPJZ-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.24
Rot. Bonds4

About 2-[(3-methyl-8-nitroisoquinolin-5-yl)amino]propan-1-ol

2-[(3-methyl-8-nitroisoquinolin-5-yl)amino]propan-1-ol (PubChem CID 102714244) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-[(3-methyl-8-nitroisoquinolin-5-yl)amino]propan-1-ol.

Molecular Properties

Compound Name2-[(3-methyl-8-nitroisoquinolin-5-yl)amino]propan-1-ol
PubChem CID102714244
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name2-[(3-methyl-8-nitroisoquinolin-5-yl)amino]propan-1-ol
SMILESCc1cc2c(NC(C)CO)ccc([N+](=O)[O-])c2cn1
InChIInChI=1S/C13H15N3O3/c1-8-5-10-11(6-14-8)13(16(18)19)4-3-12(10)15-9(2)7-17/h3-6,9,15,17H,7H2,1-2H3
InChIKeyLGQLRMNCORLPJZ-UHFFFAOYSA-N
XLogP2.24
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.24
H-Bond Donors ≤ 52
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,3-dimethyl-8-nitroisoquinolin-5-amine
CID 102714194
N-hex-1-yn-3-yl-3-methyl-8-nitroisoquinolin-5-amine
CID 106231633
[1-[[(3-methyl-8-nitroisoquinolin-5-yl)amino]methyl]cyclopropyl]methanol
CID 102714364
N-butyl-3-methyl-8-nitroisoquinolin-5-amine
CID 102714212
2-methyl-2-N-(3-methyl-8-nitroisoquinolin-5-yl)propane-1,2-diamine
CID 102714544
3-methyl-N-(2-methylcyclopropyl)-8-nitroisoquinolin-5-amine
CID 102714307
N-(2-ethoxyethyl)-3-methyl-8-nitroisoquinolin-5-amine
CID 102714260
3-methyl-8-nitro-N-(1H-pyrazol-5-ylmethyl)isoquinolin-5-amine
CID 102714282
3-methyl-8-nitro-N-(thiophen-3-ylmethyl)isoquinolin-5-amine
CID 102714314
3-methyl-8-nitro-N-(1,3-thiazol-5-ylmethyl)isoquinolin-5-amine
CID 102714482
2-methyl-3-(3-methyl-8-nitroisoquinolin-5-yl)sulfanylpropanoic acid
CID 102713978
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol
CID 106748977

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-8-nitroisoquinolin-5-yl)amino]propan-1-ol?
The IUPAC name of 2-[(3-methyl-8-nitroisoquinolin-5-yl)amino]propan-1-ol (CID 102714244) is 2-[(3-methyl-8-nitroisoquinolin-5-yl)amino]propan-1-ol.
What is the SMILES notation for 2-[(3-methyl-8-nitroisoquinolin-5-yl)amino]propan-1-ol?
The canonical SMILES for 2-[(3-methyl-8-nitroisoquinolin-5-yl)amino]propan-1-ol is Cc1cc2c(NC(C)CO)ccc([N+](=O)[O-])c2cn1.
What is the InChIKey of 2-[(3-methyl-8-nitroisoquinolin-5-yl)amino]propan-1-ol?
The InChIKey is LGQLRMNCORLPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-8-5-10-11(6-14-8)13(16(18)19)4-3-12(10)15-9(2)7-17/h3-6,9,15,17H,7H2,1-2H3.
What are the key properties of 2-[(3-methyl-8-nitroisoquinolin-5-yl)amino]propan-1-ol?
2-[(3-methyl-8-nitroisoquinolin-5-yl)amino]propan-1-ol has a molecular weight of 261.28 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-8-nitroisoquinolin-5-yl)amino]propan-1-ol is sourced from PubChem (CID 102714244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).