4-[(2,4-dinitrophenyl)methyl]oxan-4-amine

C12H15N3O5 — CID 66222657

IUPAC4-[(2,4-dinitrophenyl)methyl]oxan-4-amine
SMILESNC1(Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCOCC1
InChIInChI=1S/C12H15N3O5/c13-12(3-5-20-6-4-12)8-9-1-2-10(14(16)17)7-11(9)15(18)19/h1-2,7H,3-6,8,13H2
InChIKeyXGUFPCFHPBQYNJ-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.55
Rot. Bonds4

About 4-[(2,4-dinitrophenyl)methyl]oxan-4-amine

4-[(2,4-dinitrophenyl)methyl]oxan-4-amine (PubChem CID 66222657) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 4-[(2,4-dinitrophenyl)methyl]oxan-4-amine.

Molecular Properties

Compound Name4-[(2,4-dinitrophenyl)methyl]oxan-4-amine
PubChem CID66222657
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name4-[(2,4-dinitrophenyl)methyl]oxan-4-amine
SMILESNC1(Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCOCC1
InChIInChI=1S/C12H15N3O5/c13-12(3-5-20-6-4-12)8-9-1-2-10(14(16)17)7-11(9)15(18)19/h1-2,7H,3-6,8,13H2
InChIKeyXGUFPCFHPBQYNJ-UHFFFAOYSA-N
XLogP1.55
TPSA121.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.55
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'}

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Related Compounds

1-[(2-chloro-4-nitrophenyl)methyl]cyclopropan-1-amine
CID 66026879
1-[(2-bromo-4-nitrophenyl)methyl]cyclobutan-1-amine
CID 65196727
[4-[(2-bromo-4-nitrophenyl)methyl]oxan-4-yl]methanamine
CID 65395301
1-(2-fluoroethyl)-2,4-dinitrobenzene
CID 14809005
2-(2,4-dinitrophenyl)acetonitrile
CID 5129344
2-amino-3-(2,4-dinitrophenyl)propanamide
CID 66222854
4-amino-N-(4-ethyl-3-nitrophenyl)oxane-4-carboxamide
CID 115294049
1-(methylsulfanylmethyl)-2,4-dinitrobenzene
CID 20768719
1-[(2-methoxy-5-nitrophenyl)methyl]cyclohexan-1-amine
CID 65020246
[4-(4-nitrophenyl)oxan-4-yl]methanamine
CID 16641709
3-[(5-chloro-2-nitrophenyl)methyl]oxan-3-amine
CID 113248967
1-[(2-bromo-4-nitrophenyl)methyl]-3-methylcyclopentan-1-amine
CID 65420517

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dinitrophenyl)methyl]oxan-4-amine?
The IUPAC name of 4-[(2,4-dinitrophenyl)methyl]oxan-4-amine (CID 66222657) is 4-[(2,4-dinitrophenyl)methyl]oxan-4-amine.
What is the SMILES notation for 4-[(2,4-dinitrophenyl)methyl]oxan-4-amine?
The canonical SMILES for 4-[(2,4-dinitrophenyl)methyl]oxan-4-amine is NC1(Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCOCC1.
What is the InChIKey of 4-[(2,4-dinitrophenyl)methyl]oxan-4-amine?
The InChIKey is XGUFPCFHPBQYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c13-12(3-5-20-6-4-12)8-9-1-2-10(14(16)17)7-11(9)15(18)19/h1-2,7H,3-6,8,13H2.
What are the key properties of 4-[(2,4-dinitrophenyl)methyl]oxan-4-amine?
4-[(2,4-dinitrophenyl)methyl]oxan-4-amine has a molecular weight of 281.27 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dinitrophenyl)methyl]oxan-4-amine is sourced from PubChem (CID 66222657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).