N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-nitropyridin-2-amine

C14H13N3O4 — CID 16564066

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(NCCc2ccc3c(c2)OCO3)nc1
InChIInChI=1S/C14H13N3O4/c18-17(19)11-2-4-14(16-8-11)15-6-5-10-1-3-12-13(7-10)21-9-20-12/h1-4,7-8H,5-6,9H2,(H,15,16)
InChIKeyXJIUTLULSXVELB-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.37
Rot. Bonds5

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-nitropyridin-2-amine

N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-nitropyridin-2-amine (PubChem CID 16564066) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-5-nitropyridin-2-amine
PubChem CID16564066
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(NCCc2ccc3c(c2)OCO3)nc1
InChIInChI=1S/C14H13N3O4/c18-17(19)11-2-4-14(16-8-11)15-6-5-10-1-3-12-13(7-10)21-9-20-12/h1-4,7-8H,5-6,9H2,(H,15,16)
InChIKeyXJIUTLULSXVELB-UHFFFAOYSA-N
XLogP2.37
TPSA86.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.37
H-Bond Donors ≤ 51
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-(1,3-benzodioxol-5-yl)ethyl]-5-nitropyridin-2-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

N-[2-(4-methoxyphenyl)ethyl]-5-nitropyridin-2-amine
CID 2849092
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-nitrobenzamide
CID 18159591
5-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyridin-2-amine
CID 113253354
6-[2-(1,3-benzodioxol-5-yl)ethylamino]-N-ethyl-N-phenylpyridine-3-sulfonamide
CID 17490524
N-[2-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine
CID 28514790
ethyl 4-(1,3-benzodioxol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 69307870
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-nitrophenyl)acetamide
CID 86060341
N-(1,3-benzodioxol-5-ylmethyl)-6-(2-phenylethylamino)pyridine-3-carboxamide
CID 109157463
N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;hydrochloride
CID 141044426
N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;trihydrochloride
CID 141018206
3-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)propanamide
CID 18121776
N-[2-(2-methoxy-5-methylphenyl)ethyl]-5-nitropyridin-2-amine
CID 27818248

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-nitropyridin-2-amine?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-nitropyridin-2-amine (CID 16564066) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-nitropyridin-2-amine?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-nitropyridin-2-amine is O=[N+]([O-])c1ccc(NCCc2ccc3c(c2)OCO3)nc1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-nitropyridin-2-amine?
The InChIKey is XJIUTLULSXVELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c18-17(19)11-2-4-14(16-8-11)15-6-5-10-1-3-12-13(7-10)21-9-20-12/h1-4,7-8H,5-6,9H2,(H,15,16).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-nitropyridin-2-amine?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-nitropyridin-2-amine has a molecular weight of 287.28 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 16564066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).