N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-nitroquinolin-8-amine

C19H17N3O4 — CID 55532599

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-nitroquinolin-8-amine
SMILESCN(CC1COc2ccccc2O1)c1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C19H17N3O4/c1-21(11-13-12-25-17-6-2-3-7-18(17)26-13)16-9-8-15(22(23)24)14-5-4-10-20-19(14)16/h2-10,13H,11-12H2,1H3
InChIKeyGAGHYJAMQAGVDH-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.42
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-nitroquinolin-8-amine

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-nitroquinolin-8-amine (PubChem CID 55532599) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-nitroquinolin-8-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-nitroquinolin-8-amine
PubChem CID55532599
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-nitroquinolin-8-amine
SMILESCN(CC1COc2ccccc2O1)c1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C19H17N3O4/c1-21(11-13-12-25-17-6-2-3-7-18(17)26-13)16-9-8-15(22(23)24)14-5-4-10-20-19(14)16/h2-10,13H,11-12H2,1H3
InChIKeyGAGHYJAMQAGVDH-UHFFFAOYSA-N
XLogP3.42
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-nitroquinolin-8-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-nitroaniline
CID 43009208
2-[methyl-(5-nitroquinolin-8-yl)amino]acetic acid
CID 43450052
N,N-diethyl-5-nitroquinolin-8-amine
CID 2843950
N-(3-imidazol-1-ylpropyl)-N-methyl-5-nitroquinolin-8-amine
CID 133376544
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(dimethylamino)-N-methyl-3-nitrobenzamide
CID 43009595
3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]pyrazine-2-carbonitrile
CID 124872549
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methoxy-2-nitrophenoxy)-N-methylacetamide
CID 9337612
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-amine
CID 142524925
4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-nitrobenzamide
CID 51873110
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-3H-quinazolin-4-one
CID 136816752
5-nitro-8-[4-(2-nitrophenyl)piperazin-1-yl]quinoline
CID 2868370
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylisoquinoline-1-carboxamide
CID 95148453

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-nitroquinolin-8-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-nitroquinolin-8-amine (CID 55532599) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-nitroquinolin-8-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-nitroquinolin-8-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-nitroquinolin-8-amine is CN(CC1COc2ccccc2O1)c1ccc([N+](=O)[O-])c2cccnc12.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-nitroquinolin-8-amine?
The InChIKey is GAGHYJAMQAGVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-21(11-13-12-25-17-6-2-3-7-18(17)26-13)16-9-8-15(22(23)24)14-5-4-10-20-19(14)16/h2-10,13H,11-12H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-nitroquinolin-8-amine?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-nitroquinolin-8-amine has a molecular weight of 351.36 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-nitroquinolin-8-amine is sourced from PubChem (CID 55532599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).