N-butyl-3-methyl-8-nitroisoquinolin-5-amine

C14H17N3O2 — CID 102714212

IUPACN-butyl-3-methyl-8-nitroisoquinolin-5-amine
SMILESCCCCNc1ccc([N+](=O)[O-])c2cnc(C)cc12
InChIInChI=1S/C14H17N3O2/c1-3-4-7-15-13-5-6-14(17(18)19)12-9-16-10(2)8-11(12)13/h5-6,8-9,15H,3-4,7H2,1-2H3
InChIKeyNVOKRGCVHADUOJ-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.66
Rot. Bonds5

About N-butyl-3-methyl-8-nitroisoquinolin-5-amine

N-butyl-3-methyl-8-nitroisoquinolin-5-amine (PubChem CID 102714212) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is N-butyl-3-methyl-8-nitroisoquinolin-5-amine.

Molecular Properties

Compound NameN-butyl-3-methyl-8-nitroisoquinolin-5-amine
PubChem CID102714212
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC NameN-butyl-3-methyl-8-nitroisoquinolin-5-amine
SMILESCCCCNc1ccc([N+](=O)[O-])c2cnc(C)cc12
InChIInChI=1S/C14H17N3O2/c1-3-4-7-15-13-5-6-14(17(18)19)12-9-16-10(2)8-11(12)13/h5-6,8-9,15H,3-4,7H2,1-2H3
InChIKeyNVOKRGCVHADUOJ-UHFFFAOYSA-N
XLogP3.66
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethoxyethyl)-3-methyl-8-nitroisoquinolin-5-amine
CID 102714260
N,3-dimethyl-8-nitroisoquinolin-5-amine
CID 102714194
3-methyl-8-nitro-N-(1H-pyrazol-5-ylmethyl)isoquinolin-5-amine
CID 102714282
2-methyl-2-N-(3-methyl-8-nitroisoquinolin-5-yl)propane-1,2-diamine
CID 102714544
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
[1-[[(3-methyl-8-nitroisoquinolin-5-yl)amino]methyl]cyclopropyl]methanol
CID 102714364
N-hex-1-yn-3-yl-3-methyl-8-nitroisoquinolin-5-amine
CID 106231633
2-[(3-methyl-8-nitroisoquinolin-5-yl)amino]propan-1-ol
CID 102714244
3-methyl-8-nitro-N-(oxolan-2-ylmethyl)isoquinolin-5-amine
CID 102714226
3-methyl-N-(2-methylcyclopropyl)-8-nitroisoquinolin-5-amine
CID 102714307
3-methyl-N-(2-methylcyclopentyl)-8-nitroisoquinolin-5-amine
CID 102714315

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-methyl-8-nitroisoquinolin-5-amine?
The IUPAC name of N-butyl-3-methyl-8-nitroisoquinolin-5-amine (CID 102714212) is N-butyl-3-methyl-8-nitroisoquinolin-5-amine.
What is the SMILES notation for N-butyl-3-methyl-8-nitroisoquinolin-5-amine?
The canonical SMILES for N-butyl-3-methyl-8-nitroisoquinolin-5-amine is CCCCNc1ccc([N+](=O)[O-])c2cnc(C)cc12.
What is the InChIKey of N-butyl-3-methyl-8-nitroisoquinolin-5-amine?
The InChIKey is NVOKRGCVHADUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-3-4-7-15-13-5-6-14(17(18)19)12-9-16-10(2)8-11(12)13/h5-6,8-9,15H,3-4,7H2,1-2H3.
What are the key properties of N-butyl-3-methyl-8-nitroisoquinolin-5-amine?
N-butyl-3-methyl-8-nitroisoquinolin-5-amine has a molecular weight of 259.31 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-methyl-8-nitroisoquinolin-5-amine is sourced from PubChem (CID 102714212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).