N-(2-methoxy-5-nitrophenyl)-2,2-dimethyl-1,3-dioxan-5-amine

C13H18N2O5 — CID 106658389

IUPACN-(2-methoxy-5-nitrophenyl)-2,2-dimethyl-1,3-dioxan-5-amine
SMILESCOc1ccc([N+](=O)[O-])cc1NC1COC(C)(C)OC1
InChIInChI=1S/C13H18N2O5/c1-13(2)19-7-9(8-20-13)14-11-6-10(15(16)17)4-5-12(11)18-3/h4-6,9,14H,7-8H2,1-3H3
InChIKeyJLJBSCNGLMUFHC-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.17
Rot. Bonds4

About N-(2-methoxy-5-nitrophenyl)-2,2-dimethyl-1,3-dioxan-5-amine

N-(2-methoxy-5-nitrophenyl)-2,2-dimethyl-1,3-dioxan-5-amine (PubChem CID 106658389) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-2,2-dimethyl-1,3-dioxan-5-amine.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-2,2-dimethyl-1,3-dioxan-5-amine
PubChem CID106658389
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC NameN-(2-methoxy-5-nitrophenyl)-2,2-dimethyl-1,3-dioxan-5-amine
SMILESCOc1ccc([N+](=O)[O-])cc1NC1COC(C)(C)OC1
InChIInChI=1S/C13H18N2O5/c1-13(2)19-7-9(8-20-13)14-11-6-10(15(16)17)4-5-12(11)18-3/h4-6,9,14H,7-8H2,1-3H3
InChIKeyJLJBSCNGLMUFHC-UHFFFAOYSA-N
XLogP2.17
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.17
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-(2-methoxy-5-nitrophenyl)-1,1-dioxothian-4-amine
CID 43717817
N-(2-methoxy-5-nitrophenyl)-4-methylthiolan-3-amine
CID 114285156
1-N-(2-methoxy-5-nitrophenyl)cyclohexane-1,3-diamine
CID 79458282
2-methoxy-N-[1-(1-methylcyclopropyl)ethyl]-5-nitroaniline
CID 43717772
N-(3,3-dimethylbutyl)-2-methoxy-5-nitroaniline
CID 55211790
N-(2-methoxy-4-nitrophenyl)oxepan-4-amine
CID 65081486
N-(2-methoxy-5-nitrophenyl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-4-amine
CID 2981366
(3S)-1-(3-acetylphenyl)-3-(2-methoxy-5-nitroanilino)pyrrolidine-2,5-dione
CID 8891436
2-(cyclooctylamino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 9265449
3-(2-methoxy-4-nitrophenoxy)-N-methylcyclobutan-1-amine
CID 66352664
N-(2-methoxy-5-nitrophenyl)cyclohexanecarboxamide
CID 798555
2-methoxy-N-(2-methylpropyl)-5-nitroaniline
CID 43717753

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)-2,2-dimethyl-1,3-dioxan-5-amine?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-2,2-dimethyl-1,3-dioxan-5-amine (CID 106658389) is N-(2-methoxy-5-nitrophenyl)-2,2-dimethyl-1,3-dioxan-5-amine.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-2,2-dimethyl-1,3-dioxan-5-amine?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-2,2-dimethyl-1,3-dioxan-5-amine is COc1ccc([N+](=O)[O-])cc1NC1COC(C)(C)OC1.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-2,2-dimethyl-1,3-dioxan-5-amine?
The InChIKey is JLJBSCNGLMUFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-13(2)19-7-9(8-20-13)14-11-6-10(15(16)17)4-5-12(11)18-3/h4-6,9,14H,7-8H2,1-3H3.
What are the key properties of N-(2-methoxy-5-nitrophenyl)-2,2-dimethyl-1,3-dioxan-5-amine?
N-(2-methoxy-5-nitrophenyl)-2,2-dimethyl-1,3-dioxan-5-amine has a molecular weight of 282.30 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-2,2-dimethyl-1,3-dioxan-5-amine is sourced from PubChem (CID 106658389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).