4-methoxyaniline

C7H9NO — CID 7732

IUPAC4-methoxyaniline
SMILESCOc1ccc(N)cc1
InChIInChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3
InChIKeyBHAAPTBBJKJZER-UHFFFAOYSA-N
MW123.15 g/mol
LogP1.28
Rot. Bonds1

About 4-methoxyaniline

4-methoxyaniline (PubChem CID 7732) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 4-methoxyaniline.

Molecular Properties

Compound Name4-methoxyaniline
PubChem CID7732
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name4-methoxyaniline
SMILESCOc1ccc(N)cc1
InChIInChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3
InChIKeyBHAAPTBBJKJZER-UHFFFAOYSA-N
XLogP1.28
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxyaniline?
The IUPAC name of 4-methoxyaniline (CID 7732) is 4-methoxyaniline.
What is the SMILES notation for 4-methoxyaniline?
The canonical SMILES for 4-methoxyaniline is COc1ccc(N)cc1.
What is the InChIKey of 4-methoxyaniline?
The InChIKey is BHAAPTBBJKJZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3.
What are the key properties of 4-methoxyaniline?
4-methoxyaniline has a molecular weight of 123.15 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxyaniline is sourced from PubChem (CID 7732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).