N-(1,4-dioxan-2-ylmethyl)-3-nitro-5-propan-2-yloxyaniline

C14H20N2O5 — CID 80733269

IUPACN-(1,4-dioxan-2-ylmethyl)-3-nitro-5-propan-2-yloxyaniline
SMILESCC(C)Oc1cc(NCC2COCCO2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O5/c1-10(2)21-13-6-11(5-12(7-13)16(17)18)15-8-14-9-19-3-4-20-14/h5-7,10,14-15H,3-4,8-9H2,1-2H3
InChIKeyLPLAONBELKLQPJ-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.21
Rot. Bonds6

About N-(1,4-dioxan-2-ylmethyl)-3-nitro-5-propan-2-yloxyaniline

N-(1,4-dioxan-2-ylmethyl)-3-nitro-5-propan-2-yloxyaniline (PubChem CID 80733269) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-3-nitro-5-propan-2-yloxyaniline.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-3-nitro-5-propan-2-yloxyaniline
PubChem CID80733269
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-3-nitro-5-propan-2-yloxyaniline
SMILESCC(C)Oc1cc(NCC2COCCO2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O5/c1-10(2)21-13-6-11(5-12(7-13)16(17)18)15-8-14-9-19-3-4-20-14/h5-7,10,14-15H,3-4,8-9H2,1-2H3
InChIKeyLPLAONBELKLQPJ-UHFFFAOYSA-N
XLogP2.21
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.21
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

N-(1,4-dioxan-2-ylmethyl)-4-nitro-3-propan-2-yloxyaniline
CID 83006108
N-ethyl-3-nitro-5-propan-2-yloxyaniline
CID 80721910
5-[(3-nitro-5-propan-2-yloxyanilino)methyl]pyrrolidin-2-one
CID 80732707
2,6-dichloro-N-(1,4-dioxan-2-ylmethyl)-4-nitroaniline
CID 104917235
1-cyclopropyl-2-(3-nitro-5-propan-2-yloxyanilino)ethanol
CID 80724196
N-(2,2-dimethylbutyl)-3-nitro-5-propan-2-yloxyaniline
CID 103462392
N-butyl-3-nitro-5-propan-2-yloxyaniline
CID 80722685
N-[[(2R)-1,4-dioxan-2-yl]methyl]-3-methyl-4-nitroaniline
CID 93423975
N,2-dimethyl-N'-(3-nitro-5-propan-2-yloxyphenyl)propane-1,3-diamine
CID 115303118
N',N'-dimethyl-N-(3-nitro-5-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 80721618
2-(3-nitro-5-propan-2-yloxyanilino)acetamide
CID 80722203
2-ethyl-1-N-(3-nitro-5-propan-2-yloxyphenyl)butane-1,2-diamine
CID 115306241

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-3-nitro-5-propan-2-yloxyaniline?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-3-nitro-5-propan-2-yloxyaniline (CID 80733269) is N-(1,4-dioxan-2-ylmethyl)-3-nitro-5-propan-2-yloxyaniline.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-3-nitro-5-propan-2-yloxyaniline?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-3-nitro-5-propan-2-yloxyaniline is CC(C)Oc1cc(NCC2COCCO2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-3-nitro-5-propan-2-yloxyaniline?
The InChIKey is LPLAONBELKLQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-10(2)21-13-6-11(5-12(7-13)16(17)18)15-8-14-9-19-3-4-20-14/h5-7,10,14-15H,3-4,8-9H2,1-2H3.
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-3-nitro-5-propan-2-yloxyaniline?
N-(1,4-dioxan-2-ylmethyl)-3-nitro-5-propan-2-yloxyaniline has a molecular weight of 296.32 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-3-nitro-5-propan-2-yloxyaniline is sourced from PubChem (CID 80733269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).