4-azaniumyl-3-(4-chlorophenyl)butanoate

C10H12ClNO2 — CID 78422631

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IUPAC4-azaniumyl-3-(4-chlorophenyl)butanoate
SMILES[NH3+]CC(CC(=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
InChIKeyKPYSYYIEGFHWSV-UHFFFAOYSA-N
MW213.66 g/mol
LogP-0.19
Rot. Bonds4

About 4-azaniumyl-3-(4-chlorophenyl)butanoate

4-azaniumyl-3-(4-chlorophenyl)butanoate (PubChem CID 78422631) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is 4-azaniumyl-3-(4-chlorophenyl)butanoate.

Molecular Properties

Compound Name4-azaniumyl-3-(4-chlorophenyl)butanoate
PubChem CID78422631
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Name4-azaniumyl-3-(4-chlorophenyl)butanoate
SMILES[NH3+]CC(CC(=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
InChIKeyKPYSYYIEGFHWSV-UHFFFAOYSA-N
XLogP-0.19
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-azaniumyl-3-(4-chlorophenyl)butanoate?
The IUPAC name of 4-azaniumyl-3-(4-chlorophenyl)butanoate (CID 78422631) is 4-azaniumyl-3-(4-chlorophenyl)butanoate.
What is the SMILES notation for 4-azaniumyl-3-(4-chlorophenyl)butanoate?
The canonical SMILES for 4-azaniumyl-3-(4-chlorophenyl)butanoate is [NH3+]CC(CC(=O)[O-])c1ccc(Cl)cc1.
What is the InChIKey of 4-azaniumyl-3-(4-chlorophenyl)butanoate?
The InChIKey is KPYSYYIEGFHWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14).
What are the key properties of 4-azaniumyl-3-(4-chlorophenyl)butanoate?
4-azaniumyl-3-(4-chlorophenyl)butanoate has a molecular weight of 213.66 g/mol, XLogP of -0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azaniumyl-3-(4-chlorophenyl)butanoate is sourced from PubChem (CID 78422631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).