3-chloro-2-cyclobutylaniline

C10H12ClN — CID 68788107

IUPAC3-chloro-2-cyclobutylaniline
SMILESNc1cccc(Cl)c1C1CCC1
InChIInChI=1S/C10H12ClN/c11-8-5-2-6-9(12)10(8)7-3-1-4-7/h2,5-7H,1,3-4,12H2
InChIKeyWLWBSSYXHGONQF-UHFFFAOYSA-N
MW181.67 g/mol
LogP3.19
Rot. Bonds1

About 3-chloro-2-cyclobutylaniline

3-chloro-2-cyclobutylaniline (PubChem CID 68788107) has the molecular formula C10H12ClN and a molecular weight of 181.67 g/mol. Its IUPAC name is 3-chloro-2-cyclobutylaniline.

Molecular Properties

Compound Name3-chloro-2-cyclobutylaniline
PubChem CID68788107
Molecular FormulaC10H12ClN
Molecular Weight181.67 g/mol
Exact Mass181.07
IUPAC Name3-chloro-2-cyclobutylaniline
SMILESNc1cccc(Cl)c1C1CCC1
InChIInChI=1S/C10H12ClN/c11-8-5-2-6-9(12)10(8)7-3-1-4-7/h2,5-7H,1,3-4,12H2
InChIKeyWLWBSSYXHGONQF-UHFFFAOYSA-N
XLogP3.19
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.67
LogP ≤ 53.19
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 3-chloro-2-cyclobutylaniline?
The IUPAC name of 3-chloro-2-cyclobutylaniline (CID 68788107) is 3-chloro-2-cyclobutylaniline.
What is the SMILES notation for 3-chloro-2-cyclobutylaniline?
The canonical SMILES for 3-chloro-2-cyclobutylaniline is Nc1cccc(Cl)c1C1CCC1.
What is the InChIKey of 3-chloro-2-cyclobutylaniline?
The InChIKey is WLWBSSYXHGONQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN/c11-8-5-2-6-9(12)10(8)7-3-1-4-7/h2,5-7H,1,3-4,12H2.
What are the key properties of 3-chloro-2-cyclobutylaniline?
3-chloro-2-cyclobutylaniline has a molecular weight of 181.67 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-cyclobutylaniline is sourced from PubChem (CID 68788107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).