2,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]-1,3-dioxan-5-amine

C14H20N2O4 — CID 104585272

IUPAC2,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]-1,3-dioxan-5-amine
SMILESCC(NC1COC(C)(C)OC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O4/c1-10(11-5-4-6-13(7-11)16(17)18)15-12-8-19-14(2,3)20-9-12/h4-7,10,12,15H,8-9H2,1-3H3
InChIKeyIJEPEXWBXOAIEC-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.40
Rot. Bonds4

About 2,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]-1,3-dioxan-5-amine

2,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]-1,3-dioxan-5-amine (PubChem CID 104585272) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]-1,3-dioxan-5-amine.

Molecular Properties

Compound Name2,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]-1,3-dioxan-5-amine
PubChem CID104585272
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]-1,3-dioxan-5-amine
SMILESCC(NC1COC(C)(C)OC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O4/c1-10(11-5-4-6-13(7-11)16(17)18)15-12-8-19-14(2,3)20-9-12/h4-7,10,12,15H,8-9H2,1-3H3
InChIKeyIJEPEXWBXOAIEC-UHFFFAOYSA-N
XLogP2.40
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.40
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

1-N-[1-(3-nitrophenyl)ethyl]cyclobutane-1,3-diamine
CID 80560865
3,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]cyclohexan-1-amine
CID 64752209
1,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]pyrrolidin-3-amine
CID 81333927
N-[1-(3-nitrophenyl)ethyl]thian-3-amine
CID 62873648
N-(cyclopropylmethyl)-1-(3-nitrophenyl)ethanamine
CID 43200769
2,3-dimethyl-N-[1-(3-nitrophenyl)ethyl]cyclopentan-1-amine
CID 64908882
1-cyclopentyl-N-[1-(3-nitrophenyl)ethyl]ethanamine
CID 55097157
(1S)-1-cyclohexyl-N-[1-(3-nitrophenyl)ethyl]ethanamine
CID 81387591
N-[(2,2-dimethylcyclopropyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 103716993
N-[1-(3-nitrophenyl)ethyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 60677171
1-(4-methylphenyl)sulfonyl-N-[1-(3-nitrophenyl)ethyl]piperidin-4-amine
CID 112808889
3-methyl-N-[1-(3-nitrophenyl)ethyl]oxolan-3-amine
CID 75497993

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]-1,3-dioxan-5-amine?
The IUPAC name of 2,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]-1,3-dioxan-5-amine (CID 104585272) is 2,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]-1,3-dioxan-5-amine.
What is the SMILES notation for 2,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]-1,3-dioxan-5-amine?
The canonical SMILES for 2,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]-1,3-dioxan-5-amine is CC(NC1COC(C)(C)OC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]-1,3-dioxan-5-amine?
The InChIKey is IJEPEXWBXOAIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-10(11-5-4-6-13(7-11)16(17)18)15-12-8-19-14(2,3)20-9-12/h4-7,10,12,15H,8-9H2,1-3H3.
What are the key properties of 2,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]-1,3-dioxan-5-amine?
2,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]-1,3-dioxan-5-amine has a molecular weight of 280.32 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]-1,3-dioxan-5-amine is sourced from PubChem (CID 104585272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).