4-[(3-chloro-4-ethoxyphenyl)methylamino]butanoic acid

C13H18ClNO3 — CID 102536590

IUPAC4-[(3-chloro-4-ethoxyphenyl)methylamino]butanoic acid
SMILESCCOc1ccc(CNCCCC(=O)O)cc1Cl
InChIInChI=1S/C13H18ClNO3/c1-2-18-12-6-5-10(8-11(12)14)9-15-7-3-4-13(16)17/h5-6,8,15H,2-4,7,9H2,1H3,(H,16,17)
InChIKeyVKNKPBONWFDHOF-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.69
Rot. Bonds8

About 4-[(3-chloro-4-ethoxyphenyl)methylamino]butanoic acid

4-[(3-chloro-4-ethoxyphenyl)methylamino]butanoic acid (PubChem CID 102536590) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 4-[(3-chloro-4-ethoxyphenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3-chloro-4-ethoxyphenyl)methylamino]butanoic acid
PubChem CID102536590
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name4-[(3-chloro-4-ethoxyphenyl)methylamino]butanoic acid
SMILESCCOc1ccc(CNCCCC(=O)O)cc1Cl
InChIInChI=1S/C13H18ClNO3/c1-2-18-12-6-5-10(8-11(12)14)9-15-7-3-4-13(16)17/h5-6,8,15H,2-4,7,9H2,1H3,(H,16,17)
InChIKeyVKNKPBONWFDHOF-UHFFFAOYSA-N
XLogP2.69
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 ≤ 52.69
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

4-[(4-ethoxy-3-fluorophenyl)methylamino]butanoic acid
CID 115218613
5-[(4-ethoxy-3-fluorophenyl)methylamino]pentanoic acid
CID 115219038
4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butanoic acid
CID 102536561
3-(3-chloro-4-ethoxyphenyl)propanoic acid
CID 82052851
6-[(3-ethoxy-4-hydroxyphenyl)methylamino]hexanoic acid
CID 82364313
3-[(3-ethoxy-4-methoxyphenyl)methylamino]propanoic acid;hydrochloride
CID 163331515
N-[(3-chloro-4-ethoxyphenyl)methyl]carbamoyl chloride
CID 115194640
4-[(3-bromo-4-chlorophenyl)methylamino]butanoic acid
CID 83230166
4-[2-chloro-4-(propylaminomethyl)phenoxy]-N-methylbutanamide
CID 63890097
N-[(3-chloro-4-ethoxyphenyl)methyl]-1-(4-methylphenyl)methanamine
CID 17158567
methyl 3-[2-chloro-4-(propylaminomethyl)phenoxy]propanoate
CID 63949910
N-[(3-chloro-4-ethoxyphenyl)methyl]-2-hydroxyacetamide
CID 115139828

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-ethoxyphenyl)methylamino]butanoic acid?
The IUPAC name of 4-[(3-chloro-4-ethoxyphenyl)methylamino]butanoic acid (CID 102536590) is 4-[(3-chloro-4-ethoxyphenyl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(3-chloro-4-ethoxyphenyl)methylamino]butanoic acid?
The canonical SMILES for 4-[(3-chloro-4-ethoxyphenyl)methylamino]butanoic acid is CCOc1ccc(CNCCCC(=O)O)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-ethoxyphenyl)methylamino]butanoic acid?
The InChIKey is VKNKPBONWFDHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-2-18-12-6-5-10(8-11(12)14)9-15-7-3-4-13(16)17/h5-6,8,15H,2-4,7,9H2,1H3,(H,16,17).
What are the key properties of 4-[(3-chloro-4-ethoxyphenyl)methylamino]butanoic acid?
4-[(3-chloro-4-ethoxyphenyl)methylamino]butanoic acid has a molecular weight of 271.74 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-ethoxyphenyl)methylamino]butanoic acid is sourced from PubChem (CID 102536590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).