2-[2-(3-chlorophenoxy)ethylamino]pentanoic acid

C13H18ClNO3 — CID 43631975

IUPAC2-[2-(3-chlorophenoxy)ethylamino]pentanoic acid
SMILESCCCC(NCCOc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C13H18ClNO3/c1-2-4-12(13(16)17)15-7-8-18-11-6-3-5-10(14)9-11/h3,5-6,9,12,15H,2,4,7-8H2,1H3,(H,16,17)
InChIKeyYHPYLKSJJLBRSS-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.56
Rot. Bonds8

About 2-[2-(3-chlorophenoxy)ethylamino]pentanoic acid

2-[2-(3-chlorophenoxy)ethylamino]pentanoic acid (PubChem CID 43631975) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 2-[2-(3-chlorophenoxy)ethylamino]pentanoic acid.

Molecular Properties

Compound Name2-[2-(3-chlorophenoxy)ethylamino]pentanoic acid
PubChem CID43631975
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name2-[2-(3-chlorophenoxy)ethylamino]pentanoic acid
SMILESCCCC(NCCOc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C13H18ClNO3/c1-2-4-12(13(16)17)15-7-8-18-11-6-3-5-10(14)9-11/h3,5-6,9,12,15H,2,4,7-8H2,1H3,(H,16,17)
InChIKeyYHPYLKSJJLBRSS-UHFFFAOYSA-N
XLogP2.56
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[3-(3-chlorophenoxy)propanoylamino]pentanoic acid
CID 107564597
4-(3-ethoxyphenoxy)-2-(propylamino)butanoic acid
CID 63035319
4-(3-chlorophenyl)sulfanyl-2-(propylamino)butanoic acid
CID 63035233
2-amino-N-[2-(3-chlorophenoxy)ethyl]propanamide;hydrochloride
CID 119295698
4-[3-(methoxymethyl)phenoxy]-2-(propylamino)butanoic acid
CID 63985791
methyl N-[2-(3-chlorophenoxy)ethyl]carbamate
CID 14496172
(2S)-2-[2-(3-chlorophenoxy)ethoxy]propanoic acid
CID 104876454
(2R)-2-(3-chloroanilino)pentanoic acid
CID 40801075
N-[2-(3-chlorophenoxy)ethyl]acetamide;ethane
CID 177170822
(3-chlorophenyl) 2-methylpentanoate
CID 78777176
2-[(3-phenylmethoxyphenyl)methylamino]pentanoic acid
CID 120509588
N-[2-(3-chlorophenoxy)ethyl]butan-1-amine
CID 60684753

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenoxy)ethylamino]pentanoic acid?
The IUPAC name of 2-[2-(3-chlorophenoxy)ethylamino]pentanoic acid (CID 43631975) is 2-[2-(3-chlorophenoxy)ethylamino]pentanoic acid.
What is the SMILES notation for 2-[2-(3-chlorophenoxy)ethylamino]pentanoic acid?
The canonical SMILES for 2-[2-(3-chlorophenoxy)ethylamino]pentanoic acid is CCCC(NCCOc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of 2-[2-(3-chlorophenoxy)ethylamino]pentanoic acid?
The InChIKey is YHPYLKSJJLBRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-2-4-12(13(16)17)15-7-8-18-11-6-3-5-10(14)9-11/h3,5-6,9,12,15H,2,4,7-8H2,1H3,(H,16,17).
What are the key properties of 2-[2-(3-chlorophenoxy)ethylamino]pentanoic acid?
2-[2-(3-chlorophenoxy)ethylamino]pentanoic acid has a molecular weight of 271.74 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenoxy)ethylamino]pentanoic acid is sourced from PubChem (CID 43631975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).