3-(5,5-dimethyl-1,3-dioxan-2-yl)-4-methoxyaniline

C13H19NO3 — CID 141110107

IUPAC3-(5,5-dimethyl-1,3-dioxan-2-yl)-4-methoxyaniline
SMILESCOc1ccc(N)cc1C1OCC(C)(C)CO1
InChIInChI=1S/C13H19NO3/c1-13(2)7-16-12(17-8-13)10-6-9(14)4-5-11(10)15-3/h4-6,12H,7-8,14H2,1-3H3
InChIKeyFPHXSZQLXVEWJH-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.35
Rot. Bonds2

About 3-(5,5-dimethyl-1,3-dioxan-2-yl)-4-methoxyaniline

3-(5,5-dimethyl-1,3-dioxan-2-yl)-4-methoxyaniline (PubChem CID 141110107) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-(5,5-dimethyl-1,3-dioxan-2-yl)-4-methoxyaniline.

Molecular Properties

Compound Name3-(5,5-dimethyl-1,3-dioxan-2-yl)-4-methoxyaniline
PubChem CID141110107
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-(5,5-dimethyl-1,3-dioxan-2-yl)-4-methoxyaniline
SMILESCOc1ccc(N)cc1C1OCC(C)(C)CO1
InChIInChI=1S/C13H19NO3/c1-13(2)7-16-12(17-8-13)10-6-9(14)4-5-11(10)15-3/h4-6,12H,7-8,14H2,1-3H3
InChIKeyFPHXSZQLXVEWJH-UHFFFAOYSA-N
XLogP2.35
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-(5,5-dimethyl-1,3-dioxan-2-yl)-4-methoxyaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Amino-2-methoxybenzotrifluoride
CID 600705
3-Methyl-4-methoxybenzenamine
CID 67297
1,3-Benzodioxan, 6-amino-
CID 140959
6-Nitro-1,3-benzodioxane
CID 243611
Benzyl alcohol, 5-amino-2-(octyloxy)-
CID 22052
(5-Amino-2-methoxyphenyl)methanol
CID 237567
4-Methoxy-3-phenylaniline
CID 123541
4-Ethoxy-3-(trifluoromethyl)aniline
CID 6485751
3,4-dihydro-2H-1-benzopyran-6-amine
CID 13297891
N-(4H-1,3-benzodioxin-6-yl)acetamide
CID 2740407
m-Toluidine, alpha-methoxy-4-(octyloxy)-, hydrochloride
CID 201316
3-(allyloxymethyl)-4-(2-choloethoxy) benzenamine oxalate salt
CID 53364038

Frequently Asked Questions

What is the IUPAC name of 3-(5,5-dimethyl-1,3-dioxan-2-yl)-4-methoxyaniline?
The IUPAC name of 3-(5,5-dimethyl-1,3-dioxan-2-yl)-4-methoxyaniline (CID 141110107) is 3-(5,5-dimethyl-1,3-dioxan-2-yl)-4-methoxyaniline.
What is the SMILES notation for 3-(5,5-dimethyl-1,3-dioxan-2-yl)-4-methoxyaniline?
The canonical SMILES for 3-(5,5-dimethyl-1,3-dioxan-2-yl)-4-methoxyaniline is COc1ccc(N)cc1C1OCC(C)(C)CO1.
What is the InChIKey of 3-(5,5-dimethyl-1,3-dioxan-2-yl)-4-methoxyaniline?
The InChIKey is FPHXSZQLXVEWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-13(2)7-16-12(17-8-13)10-6-9(14)4-5-11(10)15-3/h4-6,12H,7-8,14H2,1-3H3.
What are the key properties of 3-(5,5-dimethyl-1,3-dioxan-2-yl)-4-methoxyaniline?
3-(5,5-dimethyl-1,3-dioxan-2-yl)-4-methoxyaniline has a molecular weight of 237.30 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5-dimethyl-1,3-dioxan-2-yl)-4-methoxyaniline is sourced from PubChem (CID 141110107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).