N-[cyclopropyl(phenyl)methyl]-8-nitroisoquinolin-5-amine

C19H17N3O2 — CID 18133146

IUPACN-[cyclopropyl(phenyl)methyl]-8-nitroisoquinolin-5-amine
SMILESO=[N+]([O-])c1ccc(NC(c2ccccc2)C2CC2)c2ccncc12
InChIInChI=1S/C19H17N3O2/c23-22(24)18-9-8-17(15-10-11-20-12-16(15)18)21-19(14-6-7-14)13-4-2-1-3-5-13/h1-5,8-12,14,19,21H,6-7H2
InChIKeyDGZYOWXEHISAKZ-UHFFFAOYSA-N
MW319.36 g/mol
LogP4.71
Rot. Bonds5

About N-[cyclopropyl(phenyl)methyl]-8-nitroisoquinolin-5-amine

N-[cyclopropyl(phenyl)methyl]-8-nitroisoquinolin-5-amine (PubChem CID 18133146) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is N-[cyclopropyl(phenyl)methyl]-8-nitroisoquinolin-5-amine.

Molecular Properties

Compound NameN-[cyclopropyl(phenyl)methyl]-8-nitroisoquinolin-5-amine
PubChem CID18133146
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC NameN-[cyclopropyl(phenyl)methyl]-8-nitroisoquinolin-5-amine
SMILESO=[N+]([O-])c1ccc(NC(c2ccccc2)C2CC2)c2ccncc12
InChIInChI=1S/C19H17N3O2/c23-22(24)18-9-8-17(15-10-11-20-12-16(15)18)21-19(14-6-7-14)13-4-2-1-3-5-13/h1-5,8-12,14,19,21H,6-7H2
InChIKeyDGZYOWXEHISAKZ-UHFFFAOYSA-N
XLogP4.71
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

8-nitro-N-(1-phenylethyl)isoquinolin-5-amine
CID 78782964
N-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine
CID 43386249
N-[cyclopropyl(phenyl)methyl]-4-fluoro-2-nitroaniline
CID 60706732
8-nitro-N-(1-thiophen-2-ylethyl)isoquinolin-5-amine
CID 43397782
N-butan-2-yl-8-nitroisoquinolin-5-amine
CID 43386182
2-[(8-nitroisoquinolin-5-yl)amino]butanoic acid
CID 43470187
N-cyclopent-3-en-1-yl-8-nitroisoquinolin-5-amine
CID 115695558
N-(2-cyclopropylpropyl)-5-nitroisoquinolin-8-amine
CID 103141896
trans-(1S,2S)-2-[(8-nitroisoquinolin-5-yl)amino]cyclohexan-1-ol
CID 133495382
N-[(R)-cyclopropyl(phenyl)methyl]-2-fluoro-4-nitroaniline
CID 94156800
2-N-(8-nitroisoquinolin-5-yl)cyclohexane-1,2-diamine
CID 61038249
N-[(S)-cyclopropyl(phenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 41024306

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl(phenyl)methyl]-8-nitroisoquinolin-5-amine?
The IUPAC name of N-[cyclopropyl(phenyl)methyl]-8-nitroisoquinolin-5-amine (CID 18133146) is N-[cyclopropyl(phenyl)methyl]-8-nitroisoquinolin-5-amine.
What is the SMILES notation for N-[cyclopropyl(phenyl)methyl]-8-nitroisoquinolin-5-amine?
The canonical SMILES for N-[cyclopropyl(phenyl)methyl]-8-nitroisoquinolin-5-amine is O=[N+]([O-])c1ccc(NC(c2ccccc2)C2CC2)c2ccncc12.
What is the InChIKey of N-[cyclopropyl(phenyl)methyl]-8-nitroisoquinolin-5-amine?
The InChIKey is DGZYOWXEHISAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2/c23-22(24)18-9-8-17(15-10-11-20-12-16(15)18)21-19(14-6-7-14)13-4-2-1-3-5-13/h1-5,8-12,14,19,21H,6-7H2.
What are the key properties of N-[cyclopropyl(phenyl)methyl]-8-nitroisoquinolin-5-amine?
N-[cyclopropyl(phenyl)methyl]-8-nitroisoquinolin-5-amine has a molecular weight of 319.36 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl(phenyl)methyl]-8-nitroisoquinolin-5-amine is sourced from PubChem (CID 18133146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).