3-(3-methylphenoxy)aniline

C13H13NO — CID 21285564

IUPAC3-(3-methylphenoxy)aniline
SMILESCc1cccc(Oc2cccc(N)c2)c1
InChIInChI=1S/C13H13NO/c1-10-4-2-6-12(8-10)15-13-7-3-5-11(14)9-13/h2-9H,14H2,1H3
InChIKeyMQHARMNTKNAABO-UHFFFAOYSA-N
MW199.25 g/mol
LogP3.37
Rot. Bonds2

About 3-(3-methylphenoxy)aniline

3-(3-methylphenoxy)aniline (PubChem CID 21285564) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 3-(3-methylphenoxy)aniline.

Molecular Properties

Compound Name3-(3-methylphenoxy)aniline
PubChem CID21285564
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name3-(3-methylphenoxy)aniline
SMILESCc1cccc(Oc2cccc(N)c2)c1
InChIInChI=1S/C13H13NO/c1-10-4-2-6-12(8-10)15-13-7-3-5-11(14)9-13/h2-9H,14H2,1H3
InChIKeyMQHARMNTKNAABO-UHFFFAOYSA-N
XLogP3.37
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(3-methylphenoxy)aniline?
The IUPAC name of 3-(3-methylphenoxy)aniline (CID 21285564) is 3-(3-methylphenoxy)aniline.
What is the SMILES notation for 3-(3-methylphenoxy)aniline?
The canonical SMILES for 3-(3-methylphenoxy)aniline is Cc1cccc(Oc2cccc(N)c2)c1.
What is the InChIKey of 3-(3-methylphenoxy)aniline?
The InChIKey is MQHARMNTKNAABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c1-10-4-2-6-12(8-10)15-13-7-3-5-11(14)9-13/h2-9H,14H2,1H3.
What are the key properties of 3-(3-methylphenoxy)aniline?
3-(3-methylphenoxy)aniline has a molecular weight of 199.25 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenoxy)aniline is sourced from PubChem (CID 21285564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).