2-chloro-4-nitro-N-(oxan-3-ylmethyl)aniline

C12H15ClN2O3 — CID 61020966

IUPAC2-chloro-4-nitro-N-(oxan-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCC2CCCOC2)c(Cl)c1
InChIInChI=1S/C12H15ClN2O3/c13-11-6-10(15(16)17)3-4-12(11)14-7-9-2-1-5-18-8-9/h3-4,6,9,14H,1-2,5,7-8H2
InChIKeyYLSLYLSQFOAOLP-UHFFFAOYSA-N
MW270.72 g/mol
LogP3.09
Rot. Bonds4

About 2-chloro-4-nitro-N-(oxan-3-ylmethyl)aniline

2-chloro-4-nitro-N-(oxan-3-ylmethyl)aniline (PubChem CID 61020966) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-(oxan-3-ylmethyl)aniline.

Molecular Properties

Compound Name2-chloro-4-nitro-N-(oxan-3-ylmethyl)aniline
PubChem CID61020966
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name2-chloro-4-nitro-N-(oxan-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCC2CCCOC2)c(Cl)c1
InChIInChI=1S/C12H15ClN2O3/c13-11-6-10(15(16)17)3-4-12(11)14-7-9-2-1-5-18-8-9/h3-4,6,9,14H,1-2,5,7-8H2
InChIKeyYLSLYLSQFOAOLP-UHFFFAOYSA-N
XLogP3.09
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-chloro-4-nitro-N-(oxan-3-ylmethyl)aniline 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

2,4-dinitro-N-(oxan-3-ylmethyl)aniline
CID 47292421
2-fluoro-4-nitro-N-(oxan-3-ylmethyl)aniline
CID 54906134
5-nitro-2-(oxan-3-ylmethylamino)benzonitrile
CID 47292423
4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline
CID 47292873
N-(2-chloro-4-nitrophenyl)oxepan-4-amine
CID 65081631
3-fluoro-2-nitro-N-(oxan-3-ylmethyl)aniline
CID 61020278
4-ethoxy-2-nitro-N-(oxan-3-ylmethyl)aniline
CID 63740388
2-chloro-N-[[(2R)-4-methylmorpholin-2-yl]methyl]-4-nitroaniline
CID 94825699
6-chloro-N-(oxan-3-ylmethyl)-1,3-benzodioxol-5-amine
CID 63739309
5-bromo-2-chloro-N-(oxan-3-ylmethyl)aniline
CID 63740223
4-chloro-2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963516
4-nitro-3-(oxan-3-ylmethylamino)benzamide
CID 82995576

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-(oxan-3-ylmethyl)aniline?
The IUPAC name of 2-chloro-4-nitro-N-(oxan-3-ylmethyl)aniline (CID 61020966) is 2-chloro-4-nitro-N-(oxan-3-ylmethyl)aniline.
What is the SMILES notation for 2-chloro-4-nitro-N-(oxan-3-ylmethyl)aniline?
The canonical SMILES for 2-chloro-4-nitro-N-(oxan-3-ylmethyl)aniline is O=[N+]([O-])c1ccc(NCC2CCCOC2)c(Cl)c1.
What is the InChIKey of 2-chloro-4-nitro-N-(oxan-3-ylmethyl)aniline?
The InChIKey is YLSLYLSQFOAOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c13-11-6-10(15(16)17)3-4-12(11)14-7-9-2-1-5-18-8-9/h3-4,6,9,14H,1-2,5,7-8H2.
What are the key properties of 2-chloro-4-nitro-N-(oxan-3-ylmethyl)aniline?
2-chloro-4-nitro-N-(oxan-3-ylmethyl)aniline has a molecular weight of 270.72 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-N-(oxan-3-ylmethyl)aniline is sourced from PubChem (CID 61020966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).