[(2S,5R)-5-(4-nitrophenyl)oxan-2-yl]methanamine

C12H16N2O3 — CID 125455807

IUPAC[(2S,5R)-5-(4-nitrophenyl)oxan-2-yl]methanamine
SMILESNC[C@@H]1CC[C@H](c2ccc([N+](=O)[O-])cc2)CO1
InChIInChI=1S/C12H16N2O3/c13-7-12-6-3-10(8-17-12)9-1-4-11(5-2-9)14(15)16/h1-2,4-5,10,12H,3,6-8,13H2/t10-,12-/m0/s1
InChIKeyHJJIYUDUKGVJJF-JQWIXIFHSA-N
MW236.27 g/mol
LogP1.82
Rot. Bonds3

About [(2S,5R)-5-(4-nitrophenyl)oxan-2-yl]methanamine

[(2S,5R)-5-(4-nitrophenyl)oxan-2-yl]methanamine (PubChem CID 125455807) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is [(2S,5R)-5-(4-nitrophenyl)oxan-2-yl]methanamine.

Molecular Properties

Compound Name[(2S,5R)-5-(4-nitrophenyl)oxan-2-yl]methanamine
PubChem CID125455807
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name[(2S,5R)-5-(4-nitrophenyl)oxan-2-yl]methanamine
SMILESNC[C@@H]1CC[C@H](c2ccc([N+](=O)[O-])cc2)CO1
InChIInChI=1S/C12H16N2O3/c13-7-12-6-3-10(8-17-12)9-1-4-11(5-2-9)14(15)16/h1-2,4-5,10,12H,3,6-8,13H2/t10-,12-/m0/s1
InChIKeyHJJIYUDUKGVJJF-JQWIXIFHSA-N
XLogP1.82
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.82
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

[(2R,4R)-4-(3-nitrophenyl)oxolan-2-yl]methanamine
CID 125455119
ethane;nitrobenzene;oxan-2-ylmethanamine
CID 164858144
4-(4-nitrophenyl)-1-sulfanylpiperidine
CID 175488056
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
(E)-4-[4-(4-nitrophenyl)cyclohexyl]-4-oxobut-2-enoic acid
CID 21233500
1-cyclohex-3-en-1-yl-4-nitrobenzene
CID 59994616
(1R,2S,4R)-4-(4-nitrophenyl)cyclohexane-1,2-dicarboxylic acid
CID 26412216
2-(4-nitrophenyl)-1,3-dioxepane
CID 12562261
5-(4-methylphenyl)-2-propyloxane
CID 21247988
(4R)-4-(4-nitrophenyl)-1,3-oxazolidin-2-one
CID 12065059
2-(4-nitrophenyl)cyclohexan-1-amine
CID 82242146
4-(4-nitrophenyl)piperidine-2,6-dione
CID 53426303

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(4-nitrophenyl)oxan-2-yl]methanamine?
The IUPAC name of [(2S,5R)-5-(4-nitrophenyl)oxan-2-yl]methanamine (CID 125455807) is [(2S,5R)-5-(4-nitrophenyl)oxan-2-yl]methanamine.
What is the SMILES notation for [(2S,5R)-5-(4-nitrophenyl)oxan-2-yl]methanamine?
The canonical SMILES for [(2S,5R)-5-(4-nitrophenyl)oxan-2-yl]methanamine is NC[C@@H]1CC[C@H](c2ccc([N+](=O)[O-])cc2)CO1.
What is the InChIKey of [(2S,5R)-5-(4-nitrophenyl)oxan-2-yl]methanamine?
The InChIKey is HJJIYUDUKGVJJF-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H16N2O3/c13-7-12-6-3-10(8-17-12)9-1-4-11(5-2-9)14(15)16/h1-2,4-5,10,12H,3,6-8,13H2/t10-,12-/m0/s1.
What are the key properties of [(2S,5R)-5-(4-nitrophenyl)oxan-2-yl]methanamine?
[(2S,5R)-5-(4-nitrophenyl)oxan-2-yl]methanamine has a molecular weight of 236.27 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(4-nitrophenyl)oxan-2-yl]methanamine is sourced from PubChem (CID 125455807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).