4-butoxyaniline

C10H15NO — CID 20352

IUPAC4-butoxyaniline
SMILESCCCCOc1ccc(N)cc1
InChIInChI=1S/C10H15NO/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4-7H,2-3,8,11H2,1H3
InChIKeyUBRIHZOFEJHMIT-UHFFFAOYSA-N
MW165.24 g/mol
LogP2.45
Rot. Bonds4

About 4-butoxyaniline

4-butoxyaniline (PubChem CID 20352) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is 4-butoxyaniline.

Molecular Properties

Compound Name4-butoxyaniline
PubChem CID20352
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name4-butoxyaniline
SMILESCCCCOc1ccc(N)cc1
InChIInChI=1S/C10H15NO/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4-7H,2-3,8,11H2,1H3
InChIKeyUBRIHZOFEJHMIT-UHFFFAOYSA-N
XLogP2.45
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butoxyaniline?
The IUPAC name of 4-butoxyaniline (CID 20352) is 4-butoxyaniline.
What is the SMILES notation for 4-butoxyaniline?
The canonical SMILES for 4-butoxyaniline is CCCCOc1ccc(N)cc1.
What is the InChIKey of 4-butoxyaniline?
The InChIKey is UBRIHZOFEJHMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4-7H,2-3,8,11H2,1H3.
What are the key properties of 4-butoxyaniline?
4-butoxyaniline has a molecular weight of 165.24 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxyaniline is sourced from PubChem (CID 20352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).