4-[2-(4-chlorophenyl)ethylamino]butanoic acid

C12H16ClNO2 — CID 61380549

IUPAC4-[2-(4-chlorophenyl)ethylamino]butanoic acid
SMILESO=C(O)CCCNCCc1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNO2/c13-11-5-3-10(4-6-11)7-9-14-8-1-2-12(15)16/h3-6,14H,1-2,7-9H2,(H,15,16)
InChIKeyXYFMWGSXVDQMSA-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.34
Rot. Bonds7

About 4-[2-(4-chlorophenyl)ethylamino]butanoic acid

4-[2-(4-chlorophenyl)ethylamino]butanoic acid (PubChem CID 61380549) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)ethylamino]butanoic acid.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)ethylamino]butanoic acid
PubChem CID61380549
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name4-[2-(4-chlorophenyl)ethylamino]butanoic acid
SMILESO=C(O)CCCNCCc1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNO2/c13-11-5-3-10(4-6-11)7-9-14-8-1-2-12(15)16/h3-6,14H,1-2,7-9H2,(H,15,16)
InChIKeyXYFMWGSXVDQMSA-UHFFFAOYSA-N
XLogP2.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2,4-dichlorophenyl)ethylamino]butanoic acid
CID 43377886
4-[2-(4-nitrophenyl)ethylamino]butanoic acid
CID 43520095
N,N'-bis[2-(4-chlorophenyl)ethyl]octane-1,8-diamine;dihydrobromide
CID 3029595
N,N'-bis[2-(4-chlorophenyl)ethyl]hexane-1,6-diamine;dihydrobromide
CID 3028564
3-[3-[4-[3-(4-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid
CID 23121328
4-[2-(4-chlorophenyl)ethylamino]-N'-hydroxybutanimidamide
CID 77032070
4-[2-(4-butan-2-ylphenyl)ethylamino]butanoic acid
CID 115218703
5-(2-pyridin-4-ylethylamino)pentanoic acid
CID 103239957
N'-[2-(4-chlorophenyl)ethyl]butane-1,4-diamine
CID 83961338
6-[4-(4-chlorophenyl)butanoylamino]hexanoic acid
CID 94966413
5-[2-(4-chlorophenyl)ethylcarbamoylamino]hexanoic acid
CID 82847209
4-(3-carboxypropylamino)butanoic acid
CID 4072500

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)ethylamino]butanoic acid?
The IUPAC name of 4-[2-(4-chlorophenyl)ethylamino]butanoic acid (CID 61380549) is 4-[2-(4-chlorophenyl)ethylamino]butanoic acid.
What is the SMILES notation for 4-[2-(4-chlorophenyl)ethylamino]butanoic acid?
The canonical SMILES for 4-[2-(4-chlorophenyl)ethylamino]butanoic acid is O=C(O)CCCNCCc1ccc(Cl)cc1.
What is the InChIKey of 4-[2-(4-chlorophenyl)ethylamino]butanoic acid?
The InChIKey is XYFMWGSXVDQMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c13-11-5-3-10(4-6-11)7-9-14-8-1-2-12(15)16/h3-6,14H,1-2,7-9H2,(H,15,16).
What are the key properties of 4-[2-(4-chlorophenyl)ethylamino]butanoic acid?
4-[2-(4-chlorophenyl)ethylamino]butanoic acid has a molecular weight of 241.72 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)ethylamino]butanoic acid is sourced from PubChem (CID 61380549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).