4-[1-(3-methoxyphenyl)ethylamino]butanoic acid

C13H19NO3 — CID 54920471

IUPAC4-[1-(3-methoxyphenyl)ethylamino]butanoic acid
SMILESCOc1cccc(C(C)NCCCC(=O)O)c1
InChIInChI=1S/C13H19NO3/c1-10(14-8-4-7-13(15)16)11-5-3-6-12(9-11)17-2/h3,5-6,9-10,14H,4,7-8H2,1-2H3,(H,15,16)
InChIKeyATTPNMIPPAYUGZ-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.21
Rot. Bonds7

About 4-[1-(3-methoxyphenyl)ethylamino]butanoic acid

4-[1-(3-methoxyphenyl)ethylamino]butanoic acid (PubChem CID 54920471) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-[1-(3-methoxyphenyl)ethylamino]butanoic acid.

Molecular Properties

Compound Name4-[1-(3-methoxyphenyl)ethylamino]butanoic acid
PubChem CID54920471
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name4-[1-(3-methoxyphenyl)ethylamino]butanoic acid
SMILESCOc1cccc(C(C)NCCCC(=O)O)c1
InChIInChI=1S/C13H19NO3/c1-10(14-8-4-7-13(15)16)11-5-3-6-12(9-11)17-2/h3,5-6,9-10,14H,4,7-8H2,1-2H3,(H,15,16)
InChIKeyATTPNMIPPAYUGZ-UHFFFAOYSA-N
XLogP2.21
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.21
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-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-N,N-dimethylbutanamide
CID 81372994
4-[1-(3-methylphenyl)ethylamino]butanoic acid
CID 60782836
4-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 63866910
4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butanoic acid
CID 81382738
4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]butanoic acid
CID 81372584
4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]butanoic acid
CID 81365721
3-[1-(3-methoxyphenyl)ethylamino]propane-1-sulfinic acid
CID 143275367
3-[1-(3-methoxyphenyl)ethylamino]-N,N-dimethylpropanamide
CID 54934760
N-[1-(3-methoxyphenyl)ethyl]-3-phenylpropan-1-amine
CID 18357750
N-[(1S)-1-(3-methoxyphenyl)ethyl]hexan-1-amine
CID 30052666
N-tert-butyl-3-[1-(3-methoxyphenyl)ethylamino]propanamide
CID 115676858
tert-butyl N-[3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]propyl]carbamate
CID 103821967

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-methoxyphenyl)ethylamino]butanoic acid?
The IUPAC name of 4-[1-(3-methoxyphenyl)ethylamino]butanoic acid (CID 54920471) is 4-[1-(3-methoxyphenyl)ethylamino]butanoic acid.
What is the SMILES notation for 4-[1-(3-methoxyphenyl)ethylamino]butanoic acid?
The canonical SMILES for 4-[1-(3-methoxyphenyl)ethylamino]butanoic acid is COc1cccc(C(C)NCCCC(=O)O)c1.
What is the InChIKey of 4-[1-(3-methoxyphenyl)ethylamino]butanoic acid?
The InChIKey is ATTPNMIPPAYUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-10(14-8-4-7-13(15)16)11-5-3-6-12(9-11)17-2/h3,5-6,9-10,14H,4,7-8H2,1-2H3,(H,15,16).
What are the key properties of 4-[1-(3-methoxyphenyl)ethylamino]butanoic acid?
4-[1-(3-methoxyphenyl)ethylamino]butanoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-methoxyphenyl)ethylamino]butanoic acid is sourced from PubChem (CID 54920471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).