3-[(3-nitrophenyl)methyl]oxan-3-amine

C12H16N2O3 — CID 65019941

IUPAC3-[(3-nitrophenyl)methyl]oxan-3-amine
SMILESNC1(Cc2cccc([N+](=O)[O-])c2)CCCOC1
InChIInChI=1S/C12H16N2O3/c13-12(5-2-6-17-9-12)8-10-3-1-4-11(7-10)14(15)16/h1,3-4,7H,2,5-6,8-9,13H2
InChIKeyJGKSIKQPUQBTJY-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.65
Rot. Bonds3

About 3-[(3-nitrophenyl)methyl]oxan-3-amine

3-[(3-nitrophenyl)methyl]oxan-3-amine (PubChem CID 65019941) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-[(3-nitrophenyl)methyl]oxan-3-amine.

Molecular Properties

Compound Name3-[(3-nitrophenyl)methyl]oxan-3-amine
PubChem CID65019941
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name3-[(3-nitrophenyl)methyl]oxan-3-amine
SMILESNC1(Cc2cccc([N+](=O)[O-])c2)CCCOC1
InChIInChI=1S/C12H16N2O3/c13-12(5-2-6-17-9-12)8-10-3-1-4-11(7-10)14(15)16/h1,3-4,7H,2,5-6,8-9,13H2
InChIKeyJGKSIKQPUQBTJY-UHFFFAOYSA-N
XLogP1.65
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 ≤ 51.65
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

4-methyl-1-[(3-nitrophenyl)methyl]cyclohexan-1-amine
CID 65419636
3-[(3-nitrophenyl)methyl]oxolane-3-carboxylic acid
CID 62740778
1-[(3-nitrophenyl)methoxymethyl]cyclopentan-1-amine
CID 64571808
4-[(3-nitrophenyl)methyl]oxane-4-carbonitrile
CID 65377044
3-[(5-chloro-2-nitrophenyl)methyl]oxan-3-amine
CID 113248967
1-[(3-nitrophenyl)methyl]cyclohexane-1-carbonitrile
CID 65378878
2-(aminomethyl)-2-[(3-nitrophenyl)methyl]cyclohexan-1-ol
CID 65395268
2-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 53398128
1-[(3-nitrophenyl)methyl]-2-oxocyclopentane-1-carbonitrile
CID 65395035
4-(aminomethyl)-N-[(3-nitrophenyl)methyl]oxane-4-carboxamide
CID 115439532
2-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 53398127
4-[(2,4-dinitrophenyl)methyl]oxan-4-amine
CID 66222657

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitrophenyl)methyl]oxan-3-amine?
The IUPAC name of 3-[(3-nitrophenyl)methyl]oxan-3-amine (CID 65019941) is 3-[(3-nitrophenyl)methyl]oxan-3-amine.
What is the SMILES notation for 3-[(3-nitrophenyl)methyl]oxan-3-amine?
The canonical SMILES for 3-[(3-nitrophenyl)methyl]oxan-3-amine is NC1(Cc2cccc([N+](=O)[O-])c2)CCCOC1.
What is the InChIKey of 3-[(3-nitrophenyl)methyl]oxan-3-amine?
The InChIKey is JGKSIKQPUQBTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c13-12(5-2-6-17-9-12)8-10-3-1-4-11(7-10)14(15)16/h1,3-4,7H,2,5-6,8-9,13H2.
What are the key properties of 3-[(3-nitrophenyl)methyl]oxan-3-amine?
3-[(3-nitrophenyl)methyl]oxan-3-amine has a molecular weight of 236.27 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitrophenyl)methyl]oxan-3-amine is sourced from PubChem (CID 65019941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).