2-[3-(3,5-dimethylphenoxy)propyl-ethylamino]-2-methylpropanoic acid

C17H27NO3 — CID 62821867

IUPAC2-[3-(3,5-dimethylphenoxy)propyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(CCCOc1cc(C)cc(C)c1)C(C)(C)C(=O)O
InChIInChI=1S/C17H27NO3/c1-6-18(17(4,5)16(19)20)8-7-9-21-15-11-13(2)10-14(3)12-15/h10-12H,6-9H2,1-5H3,(H,19,20)
InChIKeyMDXXUBCVGUIJIZ-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.26
Rot. Bonds8

About 2-[3-(3,5-dimethylphenoxy)propyl-ethylamino]-2-methylpropanoic acid

2-[3-(3,5-dimethylphenoxy)propyl-ethylamino]-2-methylpropanoic acid (PubChem CID 62821867) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylphenoxy)propyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-(3,5-dimethylphenoxy)propyl-ethylamino]-2-methylpropanoic acid
PubChem CID62821867
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name2-[3-(3,5-dimethylphenoxy)propyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(CCCOc1cc(C)cc(C)c1)C(C)(C)C(=O)O
InChIInChI=1S/C17H27NO3/c1-6-18(17(4,5)16(19)20)8-7-9-21-15-11-13(2)10-14(3)12-15/h10-12H,6-9H2,1-5H3,(H,19,20)
InChIKeyMDXXUBCVGUIJIZ-UHFFFAOYSA-N
XLogP3.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.26
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-[3-(3,5-dimethylphenoxy)propanoyl-methylamino]-2-methylpropanoic acid
CID 62818293
2-[2-(4-bromophenoxy)ethyl-ethylamino]-2-methylpropanoic acid
CID 62821363
3-[tert-butyl-[2-(3,5-dimethylphenoxy)ethyl]amino]propanoic acid
CID 60833997
(2R)-2-amino-3-[3-(3,5-dimethylphenoxy)propylsulfanyl]-3-methylbutanoic acid
CID 106442429
3-(3,5-dimethylphenoxy)-N,N-diethylpropanamide
CID 60731406
2-[3-(3,5-dimethylphenoxy)propyl-prop-2-enylamino]acetic acid
CID 79275496
2-methyl-2-[methyl(3-phenoxypropyl)amino]propanoic acid
CID 62820736
1-[2-(3,5-dimethylphenoxy)ethoxy]-3,5-dimethylbenzene
CID 2944428
2-[cyclopropyl-[3-(3,5-dimethylphenoxy)propyl]amino]propanoic acid
CID 122083029
diethyl 2-[3-(3,5-dimethylphenoxy)propyl]propanedioate
CID 2843530
2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]acetic acid
CID 43091595
3-amino-N-[2-(3,5-dimethylphenoxy)ethyl]-N,2,2-trimethylpropanamide
CID 81489998

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylphenoxy)propyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[3-(3,5-dimethylphenoxy)propyl-ethylamino]-2-methylpropanoic acid (CID 62821867) is 2-[3-(3,5-dimethylphenoxy)propyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-(3,5-dimethylphenoxy)propyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-(3,5-dimethylphenoxy)propyl-ethylamino]-2-methylpropanoic acid is CCN(CCCOc1cc(C)cc(C)c1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[3-(3,5-dimethylphenoxy)propyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is MDXXUBCVGUIJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-6-18(17(4,5)16(19)20)8-7-9-21-15-11-13(2)10-14(3)12-15/h10-12H,6-9H2,1-5H3,(H,19,20).
What are the key properties of 2-[3-(3,5-dimethylphenoxy)propyl-ethylamino]-2-methylpropanoic acid?
2-[3-(3,5-dimethylphenoxy)propyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 293.41 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylphenoxy)propyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62821867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).