N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-nitropyridin-2-amine

C17H20N4O2 — CID 42892028

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-nitropyridin-2-amine
SMILESCC(CNc1ncccc1[N+](=O)[O-])N1CCc2ccccc2C1
InChIInChI=1S/C17H20N4O2/c1-13(11-19-17-16(21(22)23)7-4-9-18-17)20-10-8-14-5-2-3-6-15(14)12-20/h2-7,9,13H,8,10-12H2,1H3,(H,18,19)
InChIKeyIFDMTJDHKSTYAB-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.85
Rot. Bonds5

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-nitropyridin-2-amine

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-nitropyridin-2-amine (PubChem CID 42892028) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-nitropyridin-2-amine
PubChem CID42892028
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-nitropyridin-2-amine
SMILESCC(CNc1ncccc1[N+](=O)[O-])N1CCc2ccccc2C1
InChIInChI=1S/C17H20N4O2/c1-13(11-19-17-16(21(22)23)7-4-9-18-17)20-10-8-14-5-2-3-6-15(14)12-20/h2-7,9,13H,8,10-12H2,1H3,(H,18,19)
InChIKeyIFDMTJDHKSTYAB-UHFFFAOYSA-N
XLogP2.85
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.85
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

3-nitro-N-(2-piperidin-1-ylpropyl)pyridin-2-amine
CID 54899365
N-(2-methylpropyl)-3-nitropyridin-2-amine;hydrochloride
CID 163342723
2-methyl-3-[(3-nitro-2-pyridinyl)amino]propanoic acid
CID 62675905
N-(2-methyl-3-methylsulfanylpropyl)-3-nitropyridin-2-amine
CID 63966801
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylpropan-2-amine
CID 55070081
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylpropanamide
CID 47163208
N-[(2R)-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-nitropyridin-2-amine
CID 31882355
5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]pyrazine-2-carboxylic acid
CID 122047957
3-(3-nitro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 22003999
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-nitrophenyl)acetamide
CID 42957082
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]ethanesulfonamide
CID 94060161
N-(2,2-dimethylpropyl)-3-nitropyridin-2-amine
CID 61168630

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-nitropyridin-2-amine?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-nitropyridin-2-amine (CID 42892028) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-nitropyridin-2-amine.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-nitropyridin-2-amine?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-nitropyridin-2-amine is CC(CNc1ncccc1[N+](=O)[O-])N1CCc2ccccc2C1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-nitropyridin-2-amine?
The InChIKey is IFDMTJDHKSTYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-13(11-19-17-16(21(22)23)7-4-9-18-17)20-10-8-14-5-2-3-6-15(14)12-20/h2-7,9,13H,8,10-12H2,1H3,(H,18,19).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-nitropyridin-2-amine?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-nitropyridin-2-amine has a molecular weight of 312.37 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-nitropyridin-2-amine is sourced from PubChem (CID 42892028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).