3-[ethyl-[(2-hydroxyphenyl)methyl]amino]butanoic acid

C13H19NO3 — CID 65060655

IUPAC3-[ethyl-[(2-hydroxyphenyl)methyl]amino]butanoic acid
SMILESCCN(Cc1ccccc1O)C(C)CC(=O)O
InChIInChI=1S/C13H19NO3/c1-3-14(10(2)8-13(16)17)9-11-6-4-5-7-12(11)15/h4-7,10,15H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyRUTITMUSBLCEAV-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.08
Rot. Bonds6

About 3-[ethyl-[(2-hydroxyphenyl)methyl]amino]butanoic acid

3-[ethyl-[(2-hydroxyphenyl)methyl]amino]butanoic acid (PubChem CID 65060655) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-[ethyl-[(2-hydroxyphenyl)methyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-[(2-hydroxyphenyl)methyl]amino]butanoic acid
PubChem CID65060655
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-[ethyl-[(2-hydroxyphenyl)methyl]amino]butanoic acid
SMILESCCN(Cc1ccccc1O)C(C)CC(=O)O
InChIInChI=1S/C13H19NO3/c1-3-14(10(2)8-13(16)17)9-11-6-4-5-7-12(11)15/h4-7,10,15H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyRUTITMUSBLCEAV-UHFFFAOYSA-N
XLogP2.08
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[(5-chloro-2-hydroxyphenyl)methyl-ethylamino]butanoic acid
CID 65060942
3-[(2-ethoxyphenyl)methyl-ethylamino]butanoic acid
CID 55122799
3-[(2,3-dichlorophenyl)methyl-ethylamino]butanoic acid
CID 65060850
2-[butan-2-yl-[(2-hydroxyphenyl)methyl]amino]acetic acid
CID 65057446
3-[ethyl-(2-hydroxybenzoyl)amino]butanoic acid
CID 62821545
3-[(4-bromo-2-chlorophenyl)methyl-ethylamino]butanoic acid
CID 113471092
3-[ethyl-[(5-fluoro-2-methoxyphenyl)methyl]amino]butanoic acid
CID 62827812
3-[ethyl(3-phenylpropyl)amino]butanoic acid
CID 62826742
2-[(2-hydroxyphenyl)methyl-methylamino]propanoic acid
CID 65060241
2-[[propan-2-yl(propyl)amino]methyl]phenol
CID 79038025
3-[(1,5-dimethylpyrazol-4-yl)methyl-ethylamino]butanoic acid
CID 79595998
3-[[3-(difluoromethyl)phenyl]methyl-ethylamino]butanoic acid
CID 113329340

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[(2-hydroxyphenyl)methyl]amino]butanoic acid?
The IUPAC name of 3-[ethyl-[(2-hydroxyphenyl)methyl]amino]butanoic acid (CID 65060655) is 3-[ethyl-[(2-hydroxyphenyl)methyl]amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-[(2-hydroxyphenyl)methyl]amino]butanoic acid?
The canonical SMILES for 3-[ethyl-[(2-hydroxyphenyl)methyl]amino]butanoic acid is CCN(Cc1ccccc1O)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl-[(2-hydroxyphenyl)methyl]amino]butanoic acid?
The InChIKey is RUTITMUSBLCEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-3-14(10(2)8-13(16)17)9-11-6-4-5-7-12(11)15/h4-7,10,15H,3,8-9H2,1-2H3,(H,16,17).
What are the key properties of 3-[ethyl-[(2-hydroxyphenyl)methyl]amino]butanoic acid?
3-[ethyl-[(2-hydroxyphenyl)methyl]amino]butanoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[(2-hydroxyphenyl)methyl]amino]butanoic acid is sourced from PubChem (CID 65060655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).