4-[[2-(ethoxymethyl)phenyl]methylamino]butanoic acid

C14H21NO3 — CID 54861751

IUPAC4-[[2-(ethoxymethyl)phenyl]methylamino]butanoic acid
SMILESCCOCc1ccccc1CNCCCC(=O)O
InChIInChI=1S/C14H21NO3/c1-2-18-11-13-7-4-3-6-12(13)10-15-9-5-8-14(16)17/h3-4,6-7,15H,2,5,8-11H2,1H3,(H,16,17)
InChIKeyUXVLELRBZSVZOP-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.18
Rot. Bonds9

About 4-[[2-(ethoxymethyl)phenyl]methylamino]butanoic acid

4-[[2-(ethoxymethyl)phenyl]methylamino]butanoic acid (PubChem CID 54861751) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-[[2-(ethoxymethyl)phenyl]methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(ethoxymethyl)phenyl]methylamino]butanoic acid
PubChem CID54861751
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name4-[[2-(ethoxymethyl)phenyl]methylamino]butanoic acid
SMILESCCOCc1ccccc1CNCCCC(=O)O
InChIInChI=1S/C14H21NO3/c1-2-18-11-13-7-4-3-6-12(13)10-15-9-5-8-14(16)17/h3-4,6-7,15H,2,5,8-11H2,1H3,(H,16,17)
InChIKeyUXVLELRBZSVZOP-UHFFFAOYSA-N
XLogP2.18
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.18
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-[(2-bromophenyl)methylamino]butanoic acid
CID 43473326
N-butyl-2-[[2-(ethoxymethyl)phenyl]methylamino]acetamide
CID 60976720
ethyl 2-[[2-(ethoxymethyl)phenyl]methylamino]acetate
CID 60923273
2-[[2-(ethoxymethyl)phenyl]methylamino]-N-methylacetamide
CID 54861824
3-[[[2-(ethoxymethyl)phenyl]methylamino]methyl]furan-2-carboxylic acid
CID 103240283
4-chloro-N-[[2-(ethoxymethyl)phenyl]methyl]butanamide
CID 63308069
2-amino-3-[[2-(ethoxymethyl)phenyl]methylamino]propanamide
CID 103240297
N-[[2-(ethoxymethyl)phenyl]methyl]-2,2-diphenylacetamide
CID 55599193
4-[(2-methoxy-3-pyridinyl)methylamino]butanoic acid
CID 60859167
4-[[2-(ethoxymethyl)phenyl]methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062012
4-[[2-(ethoxymethyl)phenyl]methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991453
(2S)-2-amino-N-[[2-(ethoxymethyl)phenyl]methyl]-3-phenylpropanamide
CID 119286568

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(ethoxymethyl)phenyl]methylamino]butanoic acid?
The IUPAC name of 4-[[2-(ethoxymethyl)phenyl]methylamino]butanoic acid (CID 54861751) is 4-[[2-(ethoxymethyl)phenyl]methylamino]butanoic acid.
What is the SMILES notation for 4-[[2-(ethoxymethyl)phenyl]methylamino]butanoic acid?
The canonical SMILES for 4-[[2-(ethoxymethyl)phenyl]methylamino]butanoic acid is CCOCc1ccccc1CNCCCC(=O)O.
What is the InChIKey of 4-[[2-(ethoxymethyl)phenyl]methylamino]butanoic acid?
The InChIKey is UXVLELRBZSVZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-2-18-11-13-7-4-3-6-12(13)10-15-9-5-8-14(16)17/h3-4,6-7,15H,2,5,8-11H2,1H3,(H,16,17).
What are the key properties of 4-[[2-(ethoxymethyl)phenyl]methylamino]butanoic acid?
4-[[2-(ethoxymethyl)phenyl]methylamino]butanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(ethoxymethyl)phenyl]methylamino]butanoic acid is sourced from PubChem (CID 54861751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).