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

C13H19NO2 — CID 60782836

IUPAC4-[1-(3-methylphenyl)ethylamino]butanoic acid
SMILESCc1cccc(C(C)NCCCC(=O)O)c1
InChIInChI=1S/C13H19NO2/c1-10-5-3-6-12(9-10)11(2)14-8-4-7-13(15)16/h3,5-6,9,11,14H,4,7-8H2,1-2H3,(H,15,16)
InChIKeyCBFQJFKHJCEUQG-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.51
Rot. Bonds6

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

4-[1-(3-methylphenyl)ethylamino]butanoic acid (PubChem CID 60782836) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-[1-(3-methylphenyl)ethylamino]butanoic acid.

Molecular Properties

Compound Name4-[1-(3-methylphenyl)ethylamino]butanoic acid
PubChem CID60782836
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name4-[1-(3-methylphenyl)ethylamino]butanoic acid
SMILESCc1cccc(C(C)NCCCC(=O)O)c1
InChIInChI=1S/C13H19NO2/c1-10-5-3-6-12(9-10)11(2)14-8-4-7-13(15)16/h3,5-6,9,11,14H,4,7-8H2,1-2H3,(H,15,16)
InChIKeyCBFQJFKHJCEUQG-UHFFFAOYSA-N
XLogP2.51
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 63866910
4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]butanoic acid
CID 81372584
4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]butanoic acid
CID 81365721
4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butanoic acid
CID 81382738
4-[1-(3-methoxyphenyl)ethylamino]butanoic acid
CID 54920471
4-[1-(3-sulfamoylphenyl)ethylamino]butanoic acid
CID 60782795
5-[1-(3-methylphenyl)ethylamino]pentan-1-ol
CID 107303118
5-[[(1R)-1-(3-methylphenyl)ethyl]amino]pentan-1-ol
CID 81360778
4-[[(1R)-1-(3-methylphenyl)ethyl]amino]-4-oxobutanoic acid
CID 81363109
N-[(1S)-1-(3-methylphenyl)ethyl]-3-phenylpropan-1-amine
CID 81363177
N-[1-(3-methylphenyl)ethyl]hexan-1-amine
CID 43769677
N-[(1S)-1-(3-methylphenyl)ethyl]-4-phenylbutan-1-amine
CID 104893840

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-methylphenyl)ethylamino]butanoic acid?
The IUPAC name of 4-[1-(3-methylphenyl)ethylamino]butanoic acid (CID 60782836) is 4-[1-(3-methylphenyl)ethylamino]butanoic acid.
What is the SMILES notation for 4-[1-(3-methylphenyl)ethylamino]butanoic acid?
The canonical SMILES for 4-[1-(3-methylphenyl)ethylamino]butanoic acid is Cc1cccc(C(C)NCCCC(=O)O)c1.
What is the InChIKey of 4-[1-(3-methylphenyl)ethylamino]butanoic acid?
The InChIKey is CBFQJFKHJCEUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-10-5-3-6-12(9-10)11(2)14-8-4-7-13(15)16/h3,5-6,9,11,14H,4,7-8H2,1-2H3,(H,15,16).
What are the key properties of 4-[1-(3-methylphenyl)ethylamino]butanoic acid?
4-[1-(3-methylphenyl)ethylamino]butanoic acid has a molecular weight of 221.30 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-methylphenyl)ethylamino]butanoic acid is sourced from PubChem (CID 60782836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).