3-[(2-ethoxyphenyl)methyl-ethylamino]butanoic acid

C15H23NO3 — CID 55122799

IUPAC3-[(2-ethoxyphenyl)methyl-ethylamino]butanoic acid
SMILESCCOc1ccccc1CN(CC)C(C)CC(=O)O
InChIInChI=1S/C15H23NO3/c1-4-16(12(3)10-15(17)18)11-13-8-6-7-9-14(13)19-5-2/h6-9,12H,4-5,10-11H2,1-3H3,(H,17,18)
InChIKeyLGRPYBCTYDMUCZ-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.77
Rot. Bonds8

About 3-[(2-ethoxyphenyl)methyl-ethylamino]butanoic acid

3-[(2-ethoxyphenyl)methyl-ethylamino]butanoic acid (PubChem CID 55122799) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 3-[(2-ethoxyphenyl)methyl-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[(2-ethoxyphenyl)methyl-ethylamino]butanoic acid
PubChem CID55122799
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name3-[(2-ethoxyphenyl)methyl-ethylamino]butanoic acid
SMILESCCOc1ccccc1CN(CC)C(C)CC(=O)O
InChIInChI=1S/C15H23NO3/c1-4-16(12(3)10-15(17)18)11-13-8-6-7-9-14(13)19-5-2/h6-9,12H,4-5,10-11H2,1-3H3,(H,17,18)
InChIKeyLGRPYBCTYDMUCZ-UHFFFAOYSA-N
XLogP2.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2-ethoxyphenyl)methyl-methylamino]propanoic acid
CID 92930759
3-[ethyl-[(5-fluoro-2-methoxyphenyl)methyl]amino]butanoic acid
CID 62827812
3-[(2,3-dichlorophenyl)methyl-ethylamino]butanoic acid
CID 65060850
1-(2-ethoxyphenyl)-2-methylpropan-1-one
CID 62800406
2-bromo-N-[(2-ethoxyphenyl)methyl]-N-methylacetamide
CID 63678589
2-bromo-N-[(2-ethoxyphenyl)methyl]-N,3-dimethylbutanamide
CID 54876015
2-[(2-ethoxyphenyl)methyl-methylamino]propan-1-ol
CID 115877304
1-(2-ethoxyphenyl)-N-methanidyl-N-methylmethanamine
CID 59280687
N-[(2-ethoxyphenyl)methyl]-N-methyl-2-(methylamino)acetamide
CID 54873676
2-[(2-ethoxyphenyl)methyl-pentan-3-ylamino]ethanol
CID 62014901
3-[2-(4-ethoxyphenoxy)ethyl-ethylamino]butanoic acid
CID 62826031
2-[(2-ethoxyphenyl)methyl-(2-methoxyethyl)amino]acetic acid
CID 39366056

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethoxyphenyl)methyl-ethylamino]butanoic acid?
The IUPAC name of 3-[(2-ethoxyphenyl)methyl-ethylamino]butanoic acid (CID 55122799) is 3-[(2-ethoxyphenyl)methyl-ethylamino]butanoic acid.
What is the SMILES notation for 3-[(2-ethoxyphenyl)methyl-ethylamino]butanoic acid?
The canonical SMILES for 3-[(2-ethoxyphenyl)methyl-ethylamino]butanoic acid is CCOc1ccccc1CN(CC)C(C)CC(=O)O.
What is the InChIKey of 3-[(2-ethoxyphenyl)methyl-ethylamino]butanoic acid?
The InChIKey is LGRPYBCTYDMUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-4-16(12(3)10-15(17)18)11-13-8-6-7-9-14(13)19-5-2/h6-9,12H,4-5,10-11H2,1-3H3,(H,17,18).
What are the key properties of 3-[(2-ethoxyphenyl)methyl-ethylamino]butanoic acid?
3-[(2-ethoxyphenyl)methyl-ethylamino]butanoic acid has a molecular weight of 265.35 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethoxyphenyl)methyl-ethylamino]butanoic acid is sourced from PubChem (CID 55122799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).