2-(azepan-1-yl)-5-chloroaniline

C12H17ClN2 — CID 2098039

IUPAC2-(azepan-1-yl)-5-chloroaniline
SMILESNc1cc(Cl)ccc1N1CCCCCC1
InChIInChI=1S/C12H17ClN2/c13-10-5-6-12(11(14)9-10)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,14H2
InChIKeyUJKLTMJPUAIZPJ-UHFFFAOYSA-N
MW224.73 g/mol
LogP3.30
Rot. Bonds1

About 2-(azepan-1-yl)-5-chloroaniline

2-(azepan-1-yl)-5-chloroaniline (PubChem CID 2098039) has the molecular formula C12H17ClN2 and a molecular weight of 224.73 g/mol. Its IUPAC name is 2-(azepan-1-yl)-5-chloroaniline.

Molecular Properties

Compound Name2-(azepan-1-yl)-5-chloroaniline
PubChem CID2098039
Molecular FormulaC12H17ClN2
Molecular Weight224.73 g/mol
Exact Mass224.11
IUPAC Name2-(azepan-1-yl)-5-chloroaniline
SMILESNc1cc(Cl)ccc1N1CCCCCC1
InChIInChI=1S/C12H17ClN2/c13-10-5-6-12(11(14)9-10)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,14H2
InChIKeyUJKLTMJPUAIZPJ-UHFFFAOYSA-N
XLogP3.30
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
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 2-(azepan-1-yl)-5-chloroaniline?
The IUPAC name of 2-(azepan-1-yl)-5-chloroaniline (CID 2098039) is 2-(azepan-1-yl)-5-chloroaniline.
What is the SMILES notation for 2-(azepan-1-yl)-5-chloroaniline?
The canonical SMILES for 2-(azepan-1-yl)-5-chloroaniline is Nc1cc(Cl)ccc1N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-5-chloroaniline?
The InChIKey is UJKLTMJPUAIZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2/c13-10-5-6-12(11(14)9-10)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,14H2.
What are the key properties of 2-(azepan-1-yl)-5-chloroaniline?
2-(azepan-1-yl)-5-chloroaniline has a molecular weight of 224.73 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 2-(azepan-1-yl)-5-chloroaniline is sourced from PubChem (CID 2098039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).