3-chloro-4-(3-cyclobutylphenyl)aniline

C16H16ClN — CID 107616028

IUPAC3-chloro-4-(3-cyclobutylphenyl)aniline
SMILESNc1ccc(-c2cccc(C3CCC3)c2)c(Cl)c1
InChIInChI=1S/C16H16ClN/c17-16-10-14(18)7-8-15(16)13-6-2-5-12(9-13)11-3-1-4-11/h2,5-11H,1,3-4,18H2
InChIKeyJPYIYJOFOWZNEP-UHFFFAOYSA-N
MW257.76 g/mol
LogP4.86
Rot. Bonds2

About 3-chloro-4-(3-cyclobutylphenyl)aniline

3-chloro-4-(3-cyclobutylphenyl)aniline (PubChem CID 107616028) has the molecular formula C16H16ClN and a molecular weight of 257.76 g/mol. Its IUPAC name is 3-chloro-4-(3-cyclobutylphenyl)aniline.

Molecular Properties

Compound Name3-chloro-4-(3-cyclobutylphenyl)aniline
PubChem CID107616028
Molecular FormulaC16H16ClN
Molecular Weight257.76 g/mol
Exact Mass257.10
IUPAC Name3-chloro-4-(3-cyclobutylphenyl)aniline
SMILESNc1ccc(-c2cccc(C3CCC3)c2)c(Cl)c1
InChIInChI=1S/C16H16ClN/c17-16-10-14(18)7-8-15(16)13-6-2-5-12(9-13)11-3-1-4-11/h2,5-11H,1,3-4,18H2
InChIKeyJPYIYJOFOWZNEP-UHFFFAOYSA-N
XLogP4.86
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 54.86
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-4-(3-cyclobutylphenyl)aniline?
The IUPAC name of 3-chloro-4-(3-cyclobutylphenyl)aniline (CID 107616028) is 3-chloro-4-(3-cyclobutylphenyl)aniline.
What is the SMILES notation for 3-chloro-4-(3-cyclobutylphenyl)aniline?
The canonical SMILES for 3-chloro-4-(3-cyclobutylphenyl)aniline is Nc1ccc(-c2cccc(C3CCC3)c2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(3-cyclobutylphenyl)aniline?
The InChIKey is JPYIYJOFOWZNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN/c17-16-10-14(18)7-8-15(16)13-6-2-5-12(9-13)11-3-1-4-11/h2,5-11H,1,3-4,18H2.
What are the key properties of 3-chloro-4-(3-cyclobutylphenyl)aniline?
3-chloro-4-(3-cyclobutylphenyl)aniline has a molecular weight of 257.76 g/mol, XLogP of 4.86, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-cyclobutylphenyl)aniline is sourced from PubChem (CID 107616028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).