3-(1,3-dioxolan-2-yl)aniline

C9H11NO2 — CID 7020362

IUPAC3-(1,3-dioxolan-2-yl)aniline
SMILESNc1cccc(C2OCCO2)c1
InChIInChI=1S/C9H11NO2/c10-8-3-1-2-7(6-8)9-11-4-5-12-9/h1-3,6,9H,4-5,10H2
InChIKeySPLTWZBWXIJQME-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.31
Rot. Bonds1

About 3-(1,3-dioxolan-2-yl)aniline

3-(1,3-dioxolan-2-yl)aniline (PubChem CID 7020362) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 3-(1,3-dioxolan-2-yl)aniline.

Molecular Properties

Compound Name3-(1,3-dioxolan-2-yl)aniline
PubChem CID7020362
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name3-(1,3-dioxolan-2-yl)aniline
SMILESNc1cccc(C2OCCO2)c1
InChIInChI=1S/C9H11NO2/c10-8-3-1-2-7(6-8)9-11-4-5-12-9/h1-3,6,9H,4-5,10H2
InChIKeySPLTWZBWXIJQME-UHFFFAOYSA-N
XLogP1.31
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxolan-2-yl)aniline?
The IUPAC name of 3-(1,3-dioxolan-2-yl)aniline (CID 7020362) is 3-(1,3-dioxolan-2-yl)aniline.
What is the SMILES notation for 3-(1,3-dioxolan-2-yl)aniline?
The canonical SMILES for 3-(1,3-dioxolan-2-yl)aniline is Nc1cccc(C2OCCO2)c1.
What is the InChIKey of 3-(1,3-dioxolan-2-yl)aniline?
The InChIKey is SPLTWZBWXIJQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c10-8-3-1-2-7(6-8)9-11-4-5-12-9/h1-3,6,9H,4-5,10H2.
What are the key properties of 3-(1,3-dioxolan-2-yl)aniline?
3-(1,3-dioxolan-2-yl)aniline has a molecular weight of 165.19 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxolan-2-yl)aniline is sourced from PubChem (CID 7020362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).