N-[(5-chloro-2-nitrophenyl)methyl]oxan-3-amine

C12H15ClN2O3 — CID 78998853

IUPACN-[(5-chloro-2-nitrophenyl)methyl]oxan-3-amine
SMILESO=[N+]([O-])c1ccc(Cl)cc1CNC1CCCOC1
InChIInChI=1S/C12H15ClN2O3/c13-10-3-4-12(15(16)17)9(6-10)7-14-11-2-1-5-18-8-11/h3-4,6,11,14H,1-2,5,7-8H2
InChIKeyURVKSVFXFYBTFA-UHFFFAOYSA-N
MW270.72 g/mol
LogP2.52
Rot. Bonds4

About N-[(5-chloro-2-nitrophenyl)methyl]oxan-3-amine

N-[(5-chloro-2-nitrophenyl)methyl]oxan-3-amine (PubChem CID 78998853) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is N-[(5-chloro-2-nitrophenyl)methyl]oxan-3-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-nitrophenyl)methyl]oxan-3-amine
PubChem CID78998853
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC NameN-[(5-chloro-2-nitrophenyl)methyl]oxan-3-amine
SMILESO=[N+]([O-])c1ccc(Cl)cc1CNC1CCCOC1
InChIInChI=1S/C12H15ClN2O3/c13-10-3-4-12(15(16)17)9(6-10)7-14-11-2-1-5-18-8-11/h3-4,6,11,14H,1-2,5,7-8H2
InChIKeyURVKSVFXFYBTFA-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
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'}

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Related Compounds

N-[(2-bromo-5-chlorophenyl)methyl]oxan-3-amine
CID 66161345
2-nitro-6-[(oxan-3-ylamino)methyl]benzoic acid
CID 103251627
N-[(5-chloro-2-nitrophenyl)methyl]-2-cyclopropyloxolan-3-amine
CID 103580888
N-[(5-chloro-2-nitrophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 78998746
N-[(2-chloro-4-nitrophenyl)methyl]oxolan-3-amine
CID 80713830
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 78998674
N-[(5-chloro-2-nitrophenyl)methyl]-2-cyclopentylethanamine
CID 78998881
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclohexan-1-amine
CID 79871366
N-[(5-chloro-2-pyridinyl)methyl]oxan-3-amine
CID 115906683
N-[(2-chloro-3-pyridinyl)methyl]oxan-3-amine
CID 115616389
5-bromo-2-nitro-N-(oxan-3-yl)benzenesulfonamide
CID 63363283
N-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpentan-3-amine
CID 79580653

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-nitrophenyl)methyl]oxan-3-amine?
The IUPAC name of N-[(5-chloro-2-nitrophenyl)methyl]oxan-3-amine (CID 78998853) is N-[(5-chloro-2-nitrophenyl)methyl]oxan-3-amine.
What is the SMILES notation for N-[(5-chloro-2-nitrophenyl)methyl]oxan-3-amine?
The canonical SMILES for N-[(5-chloro-2-nitrophenyl)methyl]oxan-3-amine is O=[N+]([O-])c1ccc(Cl)cc1CNC1CCCOC1.
What is the InChIKey of N-[(5-chloro-2-nitrophenyl)methyl]oxan-3-amine?
The InChIKey is URVKSVFXFYBTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c13-10-3-4-12(15(16)17)9(6-10)7-14-11-2-1-5-18-8-11/h3-4,6,11,14H,1-2,5,7-8H2.
What are the key properties of N-[(5-chloro-2-nitrophenyl)methyl]oxan-3-amine?
N-[(5-chloro-2-nitrophenyl)methyl]oxan-3-amine has a molecular weight of 270.72 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-nitrophenyl)methyl]oxan-3-amine is sourced from PubChem (CID 78998853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).