4-(3-methylbutoxy)aniline

C11H17NO — CID 21262

IUPAC4-(3-methylbutoxy)aniline
SMILESCC(C)CCOc1ccc(N)cc1
InChIInChI=1S/C11H17NO/c1-9(2)7-8-13-11-5-3-10(12)4-6-11/h3-6,9H,7-8,12H2,1-2H3
InChIKeyLXWFHMREWLOKLM-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.69
Rot. Bonds4

About 4-(3-methylbutoxy)aniline

4-(3-methylbutoxy)aniline (PubChem CID 21262) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 4-(3-methylbutoxy)aniline.

Molecular Properties

Compound Name4-(3-methylbutoxy)aniline
PubChem CID21262
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name4-(3-methylbutoxy)aniline
SMILESCC(C)CCOc1ccc(N)cc1
InChIInChI=1S/C11H17NO/c1-9(2)7-8-13-11-5-3-10(12)4-6-11/h3-6,9H,7-8,12H2,1-2H3
InChIKeyLXWFHMREWLOKLM-UHFFFAOYSA-N
XLogP2.69
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.69
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-(3-methylbutoxy)aniline?
The IUPAC name of 4-(3-methylbutoxy)aniline (CID 21262) is 4-(3-methylbutoxy)aniline.
What is the SMILES notation for 4-(3-methylbutoxy)aniline?
The canonical SMILES for 4-(3-methylbutoxy)aniline is CC(C)CCOc1ccc(N)cc1.
What is the InChIKey of 4-(3-methylbutoxy)aniline?
The InChIKey is LXWFHMREWLOKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-9(2)7-8-13-11-5-3-10(12)4-6-11/h3-6,9H,7-8,12H2,1-2H3.
What are the key properties of 4-(3-methylbutoxy)aniline?
4-(3-methylbutoxy)aniline has a molecular weight of 179.26 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutoxy)aniline is sourced from PubChem (CID 21262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).