4-propan-2-ylaniline

C9H13N — CID 7464

IUPAC4-propan-2-ylaniline
SMILESCC(C)c1ccc(N)cc1
InChIInChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3
InChIKeyLRTFPLFDLJYEKT-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.39
Rot. Bonds1

About 4-propan-2-ylaniline

4-propan-2-ylaniline (PubChem CID 7464) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 4-propan-2-ylaniline.

Molecular Properties

Compound Name4-propan-2-ylaniline
PubChem CID7464
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name4-propan-2-ylaniline
SMILESCC(C)c1ccc(N)cc1
InChIInChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3
InChIKeyLRTFPLFDLJYEKT-UHFFFAOYSA-N
XLogP2.39
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-ylaniline?
The IUPAC name of 4-propan-2-ylaniline (CID 7464) is 4-propan-2-ylaniline.
What is the SMILES notation for 4-propan-2-ylaniline?
The canonical SMILES for 4-propan-2-ylaniline is CC(C)c1ccc(N)cc1.
What is the InChIKey of 4-propan-2-ylaniline?
The InChIKey is LRTFPLFDLJYEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3.
What are the key properties of 4-propan-2-ylaniline?
4-propan-2-ylaniline has a molecular weight of 135.21 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylaniline is sourced from PubChem (CID 7464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).