1-(1,3-dioxan-4-yl)-N-[(4-nitrophenyl)methyl]methanamine

C12H16N2O4 — CID 81101193

IUPAC1-(1,3-dioxan-4-yl)-N-[(4-nitrophenyl)methyl]methanamine
SMILESO=[N+]([O-])c1ccc(CNCC2CCOCO2)cc1
InChIInChI=1S/C12H16N2O4/c15-14(16)11-3-1-10(2-4-11)7-13-8-12-5-6-17-9-18-12/h1-4,12-13H,5-9H2
InChIKeyJYEJYDMZUHCEMJ-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.45
Rot. Bonds5

About 1-(1,3-dioxan-4-yl)-N-[(4-nitrophenyl)methyl]methanamine

1-(1,3-dioxan-4-yl)-N-[(4-nitrophenyl)methyl]methanamine (PubChem CID 81101193) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 1-(1,3-dioxan-4-yl)-N-[(4-nitrophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-dioxan-4-yl)-N-[(4-nitrophenyl)methyl]methanamine
PubChem CID81101193
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name1-(1,3-dioxan-4-yl)-N-[(4-nitrophenyl)methyl]methanamine
SMILESO=[N+]([O-])c1ccc(CNCC2CCOCO2)cc1
InChIInChI=1S/C12H16N2O4/c15-14(16)11-3-1-10(2-4-11)7-13-8-12-5-6-17-9-18-12/h1-4,12-13H,5-9H2
InChIKeyJYEJYDMZUHCEMJ-UHFFFAOYSA-N
XLogP1.45
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-nitrophenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine
CID 102896886
5-[[(4-nitrophenyl)methylamino]methyl]oxolane-2-carboxylic acid
CID 103239714
1-(4-ethylmorpholin-2-yl)-N-[(4-nitrophenyl)methyl]methanamine
CID 78946835
1-(1,3-dioxan-4-yl)-N-[(5-ethylthiophen-2-yl)methyl]methanamine
CID 106011037
N-[(2-bromophenyl)methyl]-1-(1,3-dioxan-4-yl)methanamine
CID 81102425
4-[[[(2S)-oxolan-2-yl]methylamino]methyl]benzonitrile
CID 1439821
1-(1,3-dioxan-4-yl)-N-[(2-methylpyrazol-3-yl)methyl]methanamine
CID 81102183
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-nitrophenyl)methyl]methanamine
CID 60816147
[5-[[(4-nitrophenyl)methylamino]methyl]furan-2-yl]methanol
CID 64592355
1-(1,3-dioxan-4-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 81101919
1-cyclopropyl-N-(1,3-dioxan-4-ylmethyl)methanamine
CID 81101660
1-(4-methylphenyl)-N-[(4-nitrophenyl)methyl]methanamine;hydrochloride
CID 17332527

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxan-4-yl)-N-[(4-nitrophenyl)methyl]methanamine?
The IUPAC name of 1-(1,3-dioxan-4-yl)-N-[(4-nitrophenyl)methyl]methanamine (CID 81101193) is 1-(1,3-dioxan-4-yl)-N-[(4-nitrophenyl)methyl]methanamine.
What is the SMILES notation for 1-(1,3-dioxan-4-yl)-N-[(4-nitrophenyl)methyl]methanamine?
The canonical SMILES for 1-(1,3-dioxan-4-yl)-N-[(4-nitrophenyl)methyl]methanamine is O=[N+]([O-])c1ccc(CNCC2CCOCO2)cc1.
What is the InChIKey of 1-(1,3-dioxan-4-yl)-N-[(4-nitrophenyl)methyl]methanamine?
The InChIKey is JYEJYDMZUHCEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c15-14(16)11-3-1-10(2-4-11)7-13-8-12-5-6-17-9-18-12/h1-4,12-13H,5-9H2.
What are the key properties of 1-(1,3-dioxan-4-yl)-N-[(4-nitrophenyl)methyl]methanamine?
1-(1,3-dioxan-4-yl)-N-[(4-nitrophenyl)methyl]methanamine has a molecular weight of 252.27 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxan-4-yl)-N-[(4-nitrophenyl)methyl]methanamine is sourced from PubChem (CID 81101193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).