4-(5-azaspiro[2.3]hexan-5-yl)-3-chloroaniline

C11H13ClN2 — CID 79688620

IUPAC4-(5-azaspiro[2.3]hexan-5-yl)-3-chloroaniline
SMILESNc1ccc(N2CC3(CC3)C2)c(Cl)c1
InChIInChI=1S/C11H13ClN2/c12-9-5-8(13)1-2-10(9)14-6-11(7-14)3-4-11/h1-2,5H,3-4,6-7,13H2
InChIKeyKSNHJQAKQLNASC-UHFFFAOYSA-N
MW208.69 g/mol
LogP2.52
Rot. Bonds1

About 4-(5-azaspiro[2.3]hexan-5-yl)-3-chloroaniline

4-(5-azaspiro[2.3]hexan-5-yl)-3-chloroaniline (PubChem CID 79688620) has the molecular formula C11H13ClN2 and a molecular weight of 208.69 g/mol. Its IUPAC name is 4-(5-azaspiro[2.3]hexan-5-yl)-3-chloroaniline.

Molecular Properties

Compound Name4-(5-azaspiro[2.3]hexan-5-yl)-3-chloroaniline
PubChem CID79688620
Molecular FormulaC11H13ClN2
Molecular Weight208.69 g/mol
Exact Mass208.08
IUPAC Name4-(5-azaspiro[2.3]hexan-5-yl)-3-chloroaniline
SMILESNc1ccc(N2CC3(CC3)C2)c(Cl)c1
InChIInChI=1S/C11H13ClN2/c12-9-5-8(13)1-2-10(9)14-6-11(7-14)3-4-11/h1-2,5H,3-4,6-7,13H2
InChIKeyKSNHJQAKQLNASC-UHFFFAOYSA-N
XLogP2.52
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-azaspiro[2.3]hexan-5-yl)-3-chloroaniline?
The IUPAC name of 4-(5-azaspiro[2.3]hexan-5-yl)-3-chloroaniline (CID 79688620) is 4-(5-azaspiro[2.3]hexan-5-yl)-3-chloroaniline.
What is the SMILES notation for 4-(5-azaspiro[2.3]hexan-5-yl)-3-chloroaniline?
The canonical SMILES for 4-(5-azaspiro[2.3]hexan-5-yl)-3-chloroaniline is Nc1ccc(N2CC3(CC3)C2)c(Cl)c1.
What is the InChIKey of 4-(5-azaspiro[2.3]hexan-5-yl)-3-chloroaniline?
The InChIKey is KSNHJQAKQLNASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2/c12-9-5-8(13)1-2-10(9)14-6-11(7-14)3-4-11/h1-2,5H,3-4,6-7,13H2.
What are the key properties of 4-(5-azaspiro[2.3]hexan-5-yl)-3-chloroaniline?
4-(5-azaspiro[2.3]hexan-5-yl)-3-chloroaniline has a molecular weight of 208.69 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-azaspiro[2.3]hexan-5-yl)-3-chloroaniline is sourced from PubChem (CID 79688620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).