3-nitro-N-[3-(oxolan-2-ylmethoxy)phenyl]pyridin-2-amine

C16H17N3O4 — CID 42950464

IUPAC3-nitro-N-[3-(oxolan-2-ylmethoxy)phenyl]pyridin-2-amine
SMILESO=[N+]([O-])c1cccnc1Nc1cccc(OCC2CCCO2)c1
InChIInChI=1S/C16H17N3O4/c20-19(21)15-7-2-8-17-16(15)18-12-4-1-5-13(10-12)23-11-14-6-3-9-22-14/h1-2,4-5,7-8,10,14H,3,6,9,11H2,(H,17,18)
InChIKeyCIZGHYXNKPOUIF-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.29
Rot. Bonds6

About 3-nitro-N-[3-(oxolan-2-ylmethoxy)phenyl]pyridin-2-amine

3-nitro-N-[3-(oxolan-2-ylmethoxy)phenyl]pyridin-2-amine (PubChem CID 42950464) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 3-nitro-N-[3-(oxolan-2-ylmethoxy)phenyl]pyridin-2-amine.

Molecular Properties

Compound Name3-nitro-N-[3-(oxolan-2-ylmethoxy)phenyl]pyridin-2-amine
PubChem CID42950464
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name3-nitro-N-[3-(oxolan-2-ylmethoxy)phenyl]pyridin-2-amine
SMILESO=[N+]([O-])c1cccnc1Nc1cccc(OCC2CCCO2)c1
InChIInChI=1S/C16H17N3O4/c20-19(21)15-7-2-8-17-16(15)18-12-4-1-5-13(10-12)23-11-14-6-3-9-22-14/h1-2,4-5,7-8,10,14H,3,6,9,11H2,(H,17,18)
InChIKeyCIZGHYXNKPOUIF-UHFFFAOYSA-N
XLogP3.29
TPSA86.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.29
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 3-nitro-N-[3-(oxolan-2-ylmethoxy)phenyl]pyridin-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

(E)-3-(2-nitrophenyl)-N-[3-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide
CID 46803009
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]pyridin-2-amine
CID 28557215
N-(3-hydroxy-2-pyridinyl)-3-(oxolan-2-ylmethoxy)benzamide
CID 42939966
N-(3-hydroxy-2-pyridinyl)-3-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 30469054
2-(3-nitrophenoxy)-N-[3-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 46411615
2-nitro-6-[[(2R)-oxolan-2-yl]methoxy]benzonitrile
CID 124561898
2,4-dinitro-N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]aniline
CID 8543319
2-amino-N-[3-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 119284095
3-amino-N-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]pyrazine-2-carboxamide
CID 30831505
2-methoxy-5-nitro-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 43057820
(2S)-N-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]oxolane-2-carboxamide
CID 94825831
2-nitro-5-(oxan-2-ylmethoxy)benzonitrile
CID 115501400

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[3-(oxolan-2-ylmethoxy)phenyl]pyridin-2-amine?
The IUPAC name of 3-nitro-N-[3-(oxolan-2-ylmethoxy)phenyl]pyridin-2-amine (CID 42950464) is 3-nitro-N-[3-(oxolan-2-ylmethoxy)phenyl]pyridin-2-amine.
What is the SMILES notation for 3-nitro-N-[3-(oxolan-2-ylmethoxy)phenyl]pyridin-2-amine?
The canonical SMILES for 3-nitro-N-[3-(oxolan-2-ylmethoxy)phenyl]pyridin-2-amine is O=[N+]([O-])c1cccnc1Nc1cccc(OCC2CCCO2)c1.
What is the InChIKey of 3-nitro-N-[3-(oxolan-2-ylmethoxy)phenyl]pyridin-2-amine?
The InChIKey is CIZGHYXNKPOUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c20-19(21)15-7-2-8-17-16(15)18-12-4-1-5-13(10-12)23-11-14-6-3-9-22-14/h1-2,4-5,7-8,10,14H,3,6,9,11H2,(H,17,18).
What are the key properties of 3-nitro-N-[3-(oxolan-2-ylmethoxy)phenyl]pyridin-2-amine?
3-nitro-N-[3-(oxolan-2-ylmethoxy)phenyl]pyridin-2-amine has a molecular weight of 315.33 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[3-(oxolan-2-ylmethoxy)phenyl]pyridin-2-amine is sourced from PubChem (CID 42950464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).