2-[3-(2,5-dimethylphenoxy)propyl-(2-methylpropyl)amino]acetic acid

C17H27NO3 — CID 63066276

IUPAC2-[3-(2,5-dimethylphenoxy)propyl-(2-methylpropyl)amino]acetic acid
SMILESCc1ccc(C)c(OCCCN(CC(=O)O)CC(C)C)c1
InChIInChI=1S/C17H27NO3/c1-13(2)11-18(12-17(19)20)8-5-9-21-16-10-14(3)6-7-15(16)4/h6-7,10,13H,5,8-9,11-12H2,1-4H3,(H,19,20)
InChIKeyRHZRIBUOWLFBGE-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.11
Rot. Bonds9

About 2-[3-(2,5-dimethylphenoxy)propyl-(2-methylpropyl)amino]acetic acid

2-[3-(2,5-dimethylphenoxy)propyl-(2-methylpropyl)amino]acetic acid (PubChem CID 63066276) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-[3-(2,5-dimethylphenoxy)propyl-(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[3-(2,5-dimethylphenoxy)propyl-(2-methylpropyl)amino]acetic acid
PubChem CID63066276
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name2-[3-(2,5-dimethylphenoxy)propyl-(2-methylpropyl)amino]acetic acid
SMILESCc1ccc(C)c(OCCCN(CC(=O)O)CC(C)C)c1
InChIInChI=1S/C17H27NO3/c1-13(2)11-18(12-17(19)20)8-5-9-21-16-10-14(3)6-7-15(16)4/h6-7,10,13H,5,8-9,11-12H2,1-4H3,(H,19,20)
InChIKeyRHZRIBUOWLFBGE-UHFFFAOYSA-N
XLogP3.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-methylpropyl(3-phenoxypropyl)amino]acetic acid
CID 63064164
2-[2-(2,5-dimethylphenoxy)ethyl-prop-2-enylamino]acetic acid
CID 79277521
2-[5-(2,5-dimethylphenoxy)pentanoyl-methylamino]acetic acid
CID 119172218
3-[5-(2,5-dimethylphenoxy)pentanoyl-propan-2-ylamino]propanoic acid
CID 119207373
7-(2,5-dimethylphenoxy)heptanoic acid
CID 39353078
(2S)-5-(2,5-dimethylphenoxy)-2-methylpentanoic acid
CID 92849810
2-[6-(2,5-dimethylphenoxy)hexyl-(2-hydroxyethyl)amino]ethanol
CID 118501595
1-[2-(2,5-dimethylphenoxy)ethyl]-3-(3-methylbutyl)urea
CID 112973500
3-(5-methyl-2-propan-2-ylphenoxy)-N,N-dipropylpropan-1-amine;oxalic acid
CID 2934936
6-(2,5-dimethylphenoxy)-2-oxohexanoic acid
CID 57182380
2-[(2-fluoro-5-methylphenyl)methyl-(2-methylpropyl)amino]acetic acid
CID 114055345
3-(2,5-dimethylphenoxy)-N-(3-hydroxypropyl)-N-propan-2-ylpropanamide
CID 61039897

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,5-dimethylphenoxy)propyl-(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[3-(2,5-dimethylphenoxy)propyl-(2-methylpropyl)amino]acetic acid (CID 63066276) is 2-[3-(2,5-dimethylphenoxy)propyl-(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[3-(2,5-dimethylphenoxy)propyl-(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[3-(2,5-dimethylphenoxy)propyl-(2-methylpropyl)amino]acetic acid is Cc1ccc(C)c(OCCCN(CC(=O)O)CC(C)C)c1.
What is the InChIKey of 2-[3-(2,5-dimethylphenoxy)propyl-(2-methylpropyl)amino]acetic acid?
The InChIKey is RHZRIBUOWLFBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-13(2)11-18(12-17(19)20)8-5-9-21-16-10-14(3)6-7-15(16)4/h6-7,10,13H,5,8-9,11-12H2,1-4H3,(H,19,20).
What are the key properties of 2-[3-(2,5-dimethylphenoxy)propyl-(2-methylpropyl)amino]acetic acid?
2-[3-(2,5-dimethylphenoxy)propyl-(2-methylpropyl)amino]acetic acid has a molecular weight of 293.41 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,5-dimethylphenoxy)propyl-(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 63066276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).