3-(2-azaspiro[3.4]octan-2-yl)-4-chloroaniline

C13H17ClN2 — CID 79688418

IUPAC3-(2-azaspiro[3.4]octan-2-yl)-4-chloroaniline
SMILESNc1ccc(Cl)c(N2CC3(CCCC3)C2)c1
InChIInChI=1S/C13H17ClN2/c14-11-4-3-10(15)7-12(11)16-8-13(9-16)5-1-2-6-13/h3-4,7H,1-2,5-6,8-9,15H2
InChIKeyUGJUNPWTDWAFBS-UHFFFAOYSA-N
MW236.75 g/mol
LogP3.30
Rot. Bonds1

About 3-(2-azaspiro[3.4]octan-2-yl)-4-chloroaniline

3-(2-azaspiro[3.4]octan-2-yl)-4-chloroaniline (PubChem CID 79688418) has the molecular formula C13H17ClN2 and a molecular weight of 236.75 g/mol. Its IUPAC name is 3-(2-azaspiro[3.4]octan-2-yl)-4-chloroaniline.

Molecular Properties

Compound Name3-(2-azaspiro[3.4]octan-2-yl)-4-chloroaniline
PubChem CID79688418
Molecular FormulaC13H17ClN2
Molecular Weight236.75 g/mol
Exact Mass236.11
IUPAC Name3-(2-azaspiro[3.4]octan-2-yl)-4-chloroaniline
SMILESNc1ccc(Cl)c(N2CC3(CCCC3)C2)c1
InChIInChI=1S/C13H17ClN2/c14-11-4-3-10(15)7-12(11)16-8-13(9-16)5-1-2-6-13/h3-4,7H,1-2,5-6,8-9,15H2
InChIKeyUGJUNPWTDWAFBS-UHFFFAOYSA-N
XLogP3.30
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.75
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2-azaspiro[3.4]octan-2-yl)-4-chloroaniline?
The IUPAC name of 3-(2-azaspiro[3.4]octan-2-yl)-4-chloroaniline (CID 79688418) is 3-(2-azaspiro[3.4]octan-2-yl)-4-chloroaniline.
What is the SMILES notation for 3-(2-azaspiro[3.4]octan-2-yl)-4-chloroaniline?
The canonical SMILES for 3-(2-azaspiro[3.4]octan-2-yl)-4-chloroaniline is Nc1ccc(Cl)c(N2CC3(CCCC3)C2)c1.
What is the InChIKey of 3-(2-azaspiro[3.4]octan-2-yl)-4-chloroaniline?
The InChIKey is UGJUNPWTDWAFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2/c14-11-4-3-10(15)7-12(11)16-8-13(9-16)5-1-2-6-13/h3-4,7H,1-2,5-6,8-9,15H2.
What are the key properties of 3-(2-azaspiro[3.4]octan-2-yl)-4-chloroaniline?
3-(2-azaspiro[3.4]octan-2-yl)-4-chloroaniline has a molecular weight of 236.75 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-azaspiro[3.4]octan-2-yl)-4-chloroaniline is sourced from PubChem (CID 79688418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).