4-(3-methylbutyl)aniline

C11H17N — CID 12590943

IUPAC4-(3-methylbutyl)aniline
SMILESCC(C)CCc1ccc(N)cc1
InChIInChI=1S/C11H17N/c1-9(2)3-4-10-5-7-11(12)8-6-10/h5-9H,3-4,12H2,1-2H3
InChIKeyJUXQDLFYTNOQRC-UHFFFAOYSA-N
MW163.26 g/mol
LogP2.86
Rot. Bonds3

About 4-(3-methylbutyl)aniline

4-(3-methylbutyl)aniline (PubChem CID 12590943) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is 4-(3-methylbutyl)aniline.

Molecular Properties

Compound Name4-(3-methylbutyl)aniline
PubChem CID12590943
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name4-(3-methylbutyl)aniline
SMILESCC(C)CCc1ccc(N)cc1
InChIInChI=1S/C11H17N/c1-9(2)3-4-10-5-7-11(12)8-6-10/h5-9H,3-4,12H2,1-2H3
InChIKeyJUXQDLFYTNOQRC-UHFFFAOYSA-N
XLogP2.86
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-methylbutyl)aniline?
The IUPAC name of 4-(3-methylbutyl)aniline (CID 12590943) is 4-(3-methylbutyl)aniline.
What is the SMILES notation for 4-(3-methylbutyl)aniline?
The canonical SMILES for 4-(3-methylbutyl)aniline is CC(C)CCc1ccc(N)cc1.
What is the InChIKey of 4-(3-methylbutyl)aniline?
The InChIKey is JUXQDLFYTNOQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N/c1-9(2)3-4-10-5-7-11(12)8-6-10/h5-9H,3-4,12H2,1-2H3.
What are the key properties of 4-(3-methylbutyl)aniline?
4-(3-methylbutyl)aniline has a molecular weight of 163.26 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutyl)aniline is sourced from PubChem (CID 12590943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).