N,N-dimethyl-4-(5-methyl-5-nitro-1,3-dioxan-2-yl)aniline

C13H18N2O4 — CID 591062

IUPACN,N-dimethyl-4-(5-methyl-5-nitro-1,3-dioxan-2-yl)aniline
SMILESCN(C)c1ccc(C2OCC(C)([N+](=O)[O-])CO2)cc1
InChIInChI=1S/C13H18N2O4/c1-13(15(16)17)8-18-12(19-9-13)10-4-6-11(7-5-10)14(2)3/h4-7,12H,8-9H2,1-3H3
InChIKeyVKBRTYKGJAYUEE-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.83
Rot. Bonds3

About N,N-dimethyl-4-(5-methyl-5-nitro-1,3-dioxan-2-yl)aniline

N,N-dimethyl-4-(5-methyl-5-nitro-1,3-dioxan-2-yl)aniline (PubChem CID 591062) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is N,N-dimethyl-4-(5-methyl-5-nitro-1,3-dioxan-2-yl)aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-(5-methyl-5-nitro-1,3-dioxan-2-yl)aniline
PubChem CID591062
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC NameN,N-dimethyl-4-(5-methyl-5-nitro-1,3-dioxan-2-yl)aniline
SMILESCN(C)c1ccc(C2OCC(C)([N+](=O)[O-])CO2)cc1
InChIInChI=1S/C13H18N2O4/c1-13(15(16)17)8-18-12(19-9-13)10-4-6-11(7-5-10)14(2)3/h4-7,12H,8-9H2,1-3H3
InChIKeyVKBRTYKGJAYUEE-UHFFFAOYSA-N
XLogP1.83
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.83
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(5-methyl-5-nitro-1,3-dioxan-2-yl)aniline?
The IUPAC name of N,N-dimethyl-4-(5-methyl-5-nitro-1,3-dioxan-2-yl)aniline (CID 591062) is N,N-dimethyl-4-(5-methyl-5-nitro-1,3-dioxan-2-yl)aniline.
What is the SMILES notation for N,N-dimethyl-4-(5-methyl-5-nitro-1,3-dioxan-2-yl)aniline?
The canonical SMILES for N,N-dimethyl-4-(5-methyl-5-nitro-1,3-dioxan-2-yl)aniline is CN(C)c1ccc(C2OCC(C)([N+](=O)[O-])CO2)cc1.
What is the InChIKey of N,N-dimethyl-4-(5-methyl-5-nitro-1,3-dioxan-2-yl)aniline?
The InChIKey is VKBRTYKGJAYUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-13(15(16)17)8-18-12(19-9-13)10-4-6-11(7-5-10)14(2)3/h4-7,12H,8-9H2,1-3H3.
What are the key properties of N,N-dimethyl-4-(5-methyl-5-nitro-1,3-dioxan-2-yl)aniline?
N,N-dimethyl-4-(5-methyl-5-nitro-1,3-dioxan-2-yl)aniline has a molecular weight of 266.30 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(5-methyl-5-nitro-1,3-dioxan-2-yl)aniline is sourced from PubChem (CID 591062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).