4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-methylaniline

C13H19NO3 — CID 58785195

IUPAC4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-methylaniline
SMILESCc1cc(OC[C@@H]2COC(C)(C)O2)ccc1N
InChIInChI=1S/C13H19NO3/c1-9-6-10(4-5-12(9)14)15-7-11-8-16-13(2,3)17-11/h4-6,11H,7-8,14H2,1-3H3/t11-/m1/s1
InChIKeyXGSUSXRRBLOMCM-LLVKDONJSA-N
MW237.30 g/mol
LogP2.11
Rot. Bonds3

About 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-methylaniline

4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-methylaniline (PubChem CID 58785195) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-methylaniline.

Molecular Properties

Compound Name4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-methylaniline
PubChem CID58785195
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-methylaniline
SMILESCc1cc(OC[C@@H]2COC(C)(C)O2)ccc1N
InChIInChI=1S/C13H19NO3/c1-9-6-10(4-5-12(9)14)15-7-11-8-16-13(2,3)17-11/h4-6,11H,7-8,14H2,1-3H3/t11-/m1/s1
InChIKeyXGSUSXRRBLOMCM-LLVKDONJSA-N
XLogP2.11
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-methylaniline?
The IUPAC name of 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-methylaniline (CID 58785195) is 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-methylaniline.
What is the SMILES notation for 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-methylaniline?
The canonical SMILES for 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-methylaniline is Cc1cc(OC[C@@H]2COC(C)(C)O2)ccc1N.
What is the InChIKey of 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-methylaniline?
The InChIKey is XGSUSXRRBLOMCM-LLVKDONJSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9-6-10(4-5-12(9)14)15-7-11-8-16-13(2,3)17-11/h4-6,11H,7-8,14H2,1-3H3/t11-/m1/s1.
What are the key properties of 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-methylaniline?
4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-methylaniline has a molecular weight of 237.30 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-methylaniline is sourced from PubChem (CID 58785195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).