2-[3-chloro-N-(4-methoxybutyl)anilino]acetic acid

C13H18ClNO3 — CID 104648423

IUPAC2-[3-chloro-N-(4-methoxybutyl)anilino]acetic acid
SMILESCOCCCCN(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO3/c1-18-8-3-2-7-15(10-13(16)17)12-6-4-5-11(14)9-12/h4-6,9H,2-3,7-8,10H2,1H3,(H,16,17)
InChIKeyFLSISHKDXFUZCO-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.66
Rot. Bonds8

About 2-[3-chloro-N-(4-methoxybutyl)anilino]acetic acid

2-[3-chloro-N-(4-methoxybutyl)anilino]acetic acid (PubChem CID 104648423) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 2-[3-chloro-N-(4-methoxybutyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-N-(4-methoxybutyl)anilino]acetic acid
PubChem CID104648423
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name2-[3-chloro-N-(4-methoxybutyl)anilino]acetic acid
SMILESCOCCCCN(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO3/c1-18-8-3-2-7-15(10-13(16)17)12-6-4-5-11(14)9-12/h4-6,9H,2-3,7-8,10H2,1H3,(H,16,17)
InChIKeyFLSISHKDXFUZCO-UHFFFAOYSA-N
XLogP2.66
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-chloro-N-[3-(dimethylamino)propyl]anilino]acetic acid
CID 114525879
2-[3-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]anilino]acetic acid
CID 61491179
2-(3-chloro-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid
CID 23052891
2-[N-(carboxymethyl)-3-chloroanilino]acetate
CID 58908246
2-[3-chloro-N-(3-imidazol-1-ylpropyl)anilino]acetic acid
CID 61492761
2-[3-chloro-N-(2-methylpentyl)anilino]acetic acid
CID 63402361
2-[3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]anilino]acetic acid
CID 65058188
2-(4-chloro-N-pentylanilino)acetic acid
CID 60834965
2-[3-chloro-N-[(2-ethylpyrazol-3-yl)methyl]anilino]acetic acid
CID 114557924
2-[3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]anilino]acetic acid
CID 81160826
2-(3-chloro-N-[2-oxo-2-(pentan-2-ylamino)ethyl]anilino)acetic acid
CID 60833216
3-[(3-chlorophenyl)methyl-(3-methoxypropyl)amino]propanoic acid
CID 82327680

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-N-(4-methoxybutyl)anilino]acetic acid?
The IUPAC name of 2-[3-chloro-N-(4-methoxybutyl)anilino]acetic acid (CID 104648423) is 2-[3-chloro-N-(4-methoxybutyl)anilino]acetic acid.
What is the SMILES notation for 2-[3-chloro-N-(4-methoxybutyl)anilino]acetic acid?
The canonical SMILES for 2-[3-chloro-N-(4-methoxybutyl)anilino]acetic acid is COCCCCN(CC(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 2-[3-chloro-N-(4-methoxybutyl)anilino]acetic acid?
The InChIKey is FLSISHKDXFUZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-18-8-3-2-7-15(10-13(16)17)12-6-4-5-11(14)9-12/h4-6,9H,2-3,7-8,10H2,1H3,(H,16,17).
What are the key properties of 2-[3-chloro-N-(4-methoxybutyl)anilino]acetic acid?
2-[3-chloro-N-(4-methoxybutyl)anilino]acetic acid has a molecular weight of 271.74 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-N-(4-methoxybutyl)anilino]acetic acid is sourced from PubChem (CID 104648423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).