2-(methylamino)-4-(4-propan-2-ylphenoxy)butanoic acid

C14H21NO3 — CID 63038968

IUPAC2-(methylamino)-4-(4-propan-2-ylphenoxy)butanoic acid
SMILESCNC(CCOc1ccc(C(C)C)cc1)C(=O)O
InChIInChI=1S/C14H21NO3/c1-10(2)11-4-6-12(7-5-11)18-9-8-13(15-3)14(16)17/h4-7,10,13,15H,8-9H2,1-3H3,(H,16,17)
InChIKeyNMBXNJUMJWDEIE-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.25
Rot. Bonds7

About 2-(methylamino)-4-(4-propan-2-ylphenoxy)butanoic acid

2-(methylamino)-4-(4-propan-2-ylphenoxy)butanoic acid (PubChem CID 63038968) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(methylamino)-4-(4-propan-2-ylphenoxy)butanoic acid.

Molecular Properties

Compound Name2-(methylamino)-4-(4-propan-2-ylphenoxy)butanoic acid
PubChem CID63038968
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-(methylamino)-4-(4-propan-2-ylphenoxy)butanoic acid
SMILESCNC(CCOc1ccc(C(C)C)cc1)C(=O)O
InChIInChI=1S/C14H21NO3/c1-10(2)11-4-6-12(7-5-11)18-9-8-13(15-3)14(16)17/h4-7,10,13,15H,8-9H2,1-3H3,(H,16,17)
InChIKeyNMBXNJUMJWDEIE-UHFFFAOYSA-N
XLogP2.25
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(methylamino)-4-(3-methyl-4-propan-2-ylphenoxy)butanoic acid
CID 63040113
3-(4-propan-2-ylphenoxy)propanoic acid
CID 16777434
4-(3-fluorophenoxy)-2-(methylamino)butanoic acid
CID 63040093
2-(cyclopropylamino)-4-(4-propan-2-ylphenoxy)butanamide
CID 63038784
methyl (2R)-2-(methylamino)-4-phenoxybutanoate
CID 165124826
N'-[4-(3-methylbutoxy)benzoyl]-4-propan-2-ylbenzohydrazide
CID 17177576
2-[2-(4-propan-2-ylphenoxy)ethylsulfinyl]propanoic acid
CID 123103957
2-(methylamino)-4-(2-methyl-5-propan-2-ylphenoxy)butanamide
CID 55145298
methyl 4-[4-(hydroxymethyl)phenoxy]-2-(methylamino)butanoate
CID 63041495
methyl 4-(4-tert-butylphenoxy)-2-(methylamino)butanoate
CID 63040301
2-[methyl-[3-(4-propan-2-ylphenoxy)propanoyl]amino]propanoic acid
CID 119208995
N-[4-(3-methylbutoxy)phenyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 4949733

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-4-(4-propan-2-ylphenoxy)butanoic acid?
The IUPAC name of 2-(methylamino)-4-(4-propan-2-ylphenoxy)butanoic acid (CID 63038968) is 2-(methylamino)-4-(4-propan-2-ylphenoxy)butanoic acid.
What is the SMILES notation for 2-(methylamino)-4-(4-propan-2-ylphenoxy)butanoic acid?
The canonical SMILES for 2-(methylamino)-4-(4-propan-2-ylphenoxy)butanoic acid is CNC(CCOc1ccc(C(C)C)cc1)C(=O)O.
What is the InChIKey of 2-(methylamino)-4-(4-propan-2-ylphenoxy)butanoic acid?
The InChIKey is NMBXNJUMJWDEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10(2)11-4-6-12(7-5-11)18-9-8-13(15-3)14(16)17/h4-7,10,13,15H,8-9H2,1-3H3,(H,16,17).
What are the key properties of 2-(methylamino)-4-(4-propan-2-ylphenoxy)butanoic acid?
2-(methylamino)-4-(4-propan-2-ylphenoxy)butanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-4-(4-propan-2-ylphenoxy)butanoic acid is sourced from PubChem (CID 63038968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).