2-[(4R,5R)-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]aniline

C13H19NO3 — CID 163899363

IUPAC2-[(4R,5R)-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]aniline
SMILESCOC[C@H]1OC(C)(C)O[C@@H]1c1ccccc1N
InChIInChI=1S/C13H19NO3/c1-13(2)16-11(8-15-3)12(17-13)9-6-4-5-7-10(9)14/h4-7,11-12H,8,14H2,1-3H3/t11-,12-/m1/s1
InChIKeyQILVQESYARDTTO-VXGBXAGGSA-N
MW237.30 g/mol
LogP2.11
Rot. Bonds3

About 2-[(4R,5R)-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]aniline

2-[(4R,5R)-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]aniline (PubChem CID 163899363) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[(4R,5R)-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]aniline.

Molecular Properties

Compound Name2-[(4R,5R)-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]aniline
PubChem CID163899363
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-[(4R,5R)-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]aniline
SMILESCOC[C@H]1OC(C)(C)O[C@@H]1c1ccccc1N
InChIInChI=1S/C13H19NO3/c1-13(2)16-11(8-15-3)12(17-13)9-6-4-5-7-10(9)14/h4-7,11-12H,8,14H2,1-3H3/t11-,12-/m1/s1
InChIKeyQILVQESYARDTTO-VXGBXAGGSA-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 2-[(4R,5R)-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]aniline?
The IUPAC name of 2-[(4R,5R)-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]aniline (CID 163899363) is 2-[(4R,5R)-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]aniline.
What is the SMILES notation for 2-[(4R,5R)-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]aniline?
The canonical SMILES for 2-[(4R,5R)-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]aniline is COC[C@H]1OC(C)(C)O[C@@H]1c1ccccc1N.
What is the InChIKey of 2-[(4R,5R)-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]aniline?
The InChIKey is QILVQESYARDTTO-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H19NO3/c1-13(2)16-11(8-15-3)12(17-13)9-6-4-5-7-10(9)14/h4-7,11-12H,8,14H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of 2-[(4R,5R)-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]aniline?
2-[(4R,5R)-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]aniline 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 2-[(4R,5R)-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]aniline is sourced from PubChem (CID 163899363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).