N-(6-methyl-3-nitro-2-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-5-amine

C15H16N4O2 — CID 81139353

IUPACN-(6-methyl-3-nitro-2-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-5-amine
SMILESCc1ccc([N+](=O)[O-])c(Nc2cccc3c2CCNC3)n1
InChIInChI=1S/C15H16N4O2/c1-10-5-6-14(19(20)21)15(17-10)18-13-4-2-3-11-9-16-8-7-12(11)13/h2-6,16H,7-9H2,1H3,(H,17,18)
InChIKeyBRWHJKAFZQLXAF-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.69
Rot. Bonds3

About N-(6-methyl-3-nitro-2-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-5-amine

N-(6-methyl-3-nitro-2-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-5-amine (PubChem CID 81139353) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is N-(6-methyl-3-nitro-2-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-5-amine.

Molecular Properties

Compound NameN-(6-methyl-3-nitro-2-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-5-amine
PubChem CID81139353
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC NameN-(6-methyl-3-nitro-2-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-5-amine
SMILESCc1ccc([N+](=O)[O-])c(Nc2cccc3c2CCNC3)n1
InChIInChI=1S/C15H16N4O2/c1-10-5-6-14(19(20)21)15(17-10)18-13-4-2-3-11-9-16-8-7-12(11)13/h2-6,16H,7-9H2,1H3,(H,17,18)
InChIKeyBRWHJKAFZQLXAF-UHFFFAOYSA-N
XLogP2.69
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.69
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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Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-3-nitro-2-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-5-amine?
The IUPAC name of N-(6-methyl-3-nitro-2-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-5-amine (CID 81139353) is N-(6-methyl-3-nitro-2-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-5-amine.
What is the SMILES notation for N-(6-methyl-3-nitro-2-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-5-amine?
The canonical SMILES for N-(6-methyl-3-nitro-2-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-5-amine is Cc1ccc([N+](=O)[O-])c(Nc2cccc3c2CCNC3)n1.
What is the InChIKey of N-(6-methyl-3-nitro-2-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-5-amine?
The InChIKey is BRWHJKAFZQLXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-10-5-6-14(19(20)21)15(17-10)18-13-4-2-3-11-9-16-8-7-12(11)13/h2-6,16H,7-9H2,1H3,(H,17,18).
What are the key properties of N-(6-methyl-3-nitro-2-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-5-amine?
N-(6-methyl-3-nitro-2-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-5-amine has a molecular weight of 284.32 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-3-nitro-2-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-5-amine is sourced from PubChem (CID 81139353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).