6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-5-nitropyridin-2-amine

C15H16N4O2 — CID 80751116

IUPAC6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-5-nitropyridin-2-amine
SMILESCNc1ccc([N+](=O)[O-])c(N2CCc3ccccc3C2)n1
InChIInChI=1S/C15H16N4O2/c1-16-14-7-6-13(19(20)21)15(17-14)18-9-8-11-4-2-3-5-12(11)10-18/h2-7H,8-10H2,1H3,(H,16,17)
InChIKeyVLPKREIPRBECLD-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.59
Rot. Bonds3

About 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-5-nitropyridin-2-amine

6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-5-nitropyridin-2-amine (PubChem CID 80751116) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound Name6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-5-nitropyridin-2-amine
PubChem CID80751116
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-5-nitropyridin-2-amine
SMILESCNc1ccc([N+](=O)[O-])c(N2CCc3ccccc3C2)n1
InChIInChI=1S/C15H16N4O2/c1-16-14-7-6-13(19(20)21)15(17-14)18-9-8-11-4-2-3-5-12(11)10-18/h2-7H,8-10H2,1H3,(H,16,17)
InChIKeyVLPKREIPRBECLD-UHFFFAOYSA-N
XLogP2.59
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.59
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

6-(4-cyclopropylpiperazin-1-yl)-N-methyl-5-nitropyridin-2-amine
CID 80779221
6-(3,5-dimethylpiperidin-1-yl)-N-methyl-5-nitropyridin-2-amine
CID 80766974
N-methyl-5-nitro-6-[4-(trifluoromethyl)piperidin-1-yl]pyridin-2-amine
CID 80829989
N-methyl-5-nitro-6-(3,3,4-trimethylpiperazin-1-yl)pyridin-2-amine
CID 80834541
N-methyl-6-[4-(2-methylpropyl)piperazin-1-yl]-5-nitropyridin-2-amine
CID 80803212
N-methyl-5-nitro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridin-2-amine
CID 80851114
N-methyl-6-(2-methylpyrrolidin-1-yl)-5-nitropyridin-2-amine
CID 80790379
3-(3-nitro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 22003999
6-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-N-methyl-5-nitropyridin-2-amine
CID 81469195
[6-(2,3-dihydroindol-1-yl)-5-nitro-2-pyridinyl]hydrazine
CID 80911841
6-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methyl-5-nitropyridin-2-amine
CID 80844291
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-2-nitroaniline
CID 80751448

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-5-nitropyridin-2-amine?
The IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-5-nitropyridin-2-amine (CID 80751116) is 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-5-nitropyridin-2-amine?
The canonical SMILES for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-5-nitropyridin-2-amine is CNc1ccc([N+](=O)[O-])c(N2CCc3ccccc3C2)n1.
What is the InChIKey of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-5-nitropyridin-2-amine?
The InChIKey is VLPKREIPRBECLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-16-14-7-6-13(19(20)21)15(17-14)18-9-8-11-4-2-3-5-12(11)10-18/h2-7H,8-10H2,1H3,(H,16,17).
What are the key properties of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-5-nitropyridin-2-amine?
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-5-nitropyridin-2-amine has a molecular weight of 284.32 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 80751116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).