2-(4-aminophenyl)-2-ethyl-3-hydroxy-4-methylpentanoic acid

C14H21NO3 — CID 67665746

IUPAC2-(4-aminophenyl)-2-ethyl-3-hydroxy-4-methylpentanoic acid
SMILESCCC(C(=O)O)(c1ccc(N)cc1)C(O)C(C)C
InChIInChI=1S/C14H21NO3/c1-4-14(13(17)18,12(16)9(2)3)10-5-7-11(15)8-6-10/h5-9,12,16H,4,15H2,1-3H3,(H,17,18)
InChIKeyKMYRQIUBJUOQNX-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.02
Rot. Bonds5

About 2-(4-aminophenyl)-2-ethyl-3-hydroxy-4-methylpentanoic acid

2-(4-aminophenyl)-2-ethyl-3-hydroxy-4-methylpentanoic acid (PubChem CID 67665746) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(4-aminophenyl)-2-ethyl-3-hydroxy-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(4-aminophenyl)-2-ethyl-3-hydroxy-4-methylpentanoic acid
PubChem CID67665746
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-(4-aminophenyl)-2-ethyl-3-hydroxy-4-methylpentanoic acid
SMILESCCC(C(=O)O)(c1ccc(N)cc1)C(O)C(C)C
InChIInChI=1S/C14H21NO3/c1-4-14(13(17)18,12(16)9(2)3)10-5-7-11(15)8-6-10/h5-9,12,16H,4,15H2,1-3H3,(H,17,18)
InChIKeyKMYRQIUBJUOQNX-UHFFFAOYSA-N
XLogP2.02
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-aminophenyl)-2-methylbutanoic acid
CID 67863083
3-amino-3-(4-aminophenyl)pentanoic acid
CID 57255399
2-[(4-aminobenzoyl)amino]-2-ethylbutanoic acid
CID 142416078
2-(4-aminophenyl)sulfanyl-2-ethylbutanoic acid
CID 114994643
bis(4-aminobenzoic acid);butane-1,1-diol
CID 66968350
4-(2-fluoropropan-2-yl)aniline;2,2,2-trifluoroacetic acid
CID 154727835
2-(4-aminophenyl)-2,3-dimethylbutanoyl chloride
CID 117048074
[1-(4-aminophenyl)-2,2-dimethylpropyl]-methylcarbamic acid
CID 67325875
2-(4-aminophenyl)-N-(3,3-dimethylbutan-2-yl)-2-methylpropanamide
CID 104828198
2-(4-aminophenyl)-2-methyl-N-(4-methylhexan-2-yl)propanamide
CID 80556155
(3R)-2-ethyl-4,4,4-trifluoro-3-methyl-2-[4-(3-oxocyclobutyl)phenyl]butanoic acid
CID 67216283
4-aminobenzoic acid;(2R)-octan-2-ol
CID 71443340

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-2-ethyl-3-hydroxy-4-methylpentanoic acid?
The IUPAC name of 2-(4-aminophenyl)-2-ethyl-3-hydroxy-4-methylpentanoic acid (CID 67665746) is 2-(4-aminophenyl)-2-ethyl-3-hydroxy-4-methylpentanoic acid.
What is the SMILES notation for 2-(4-aminophenyl)-2-ethyl-3-hydroxy-4-methylpentanoic acid?
The canonical SMILES for 2-(4-aminophenyl)-2-ethyl-3-hydroxy-4-methylpentanoic acid is CCC(C(=O)O)(c1ccc(N)cc1)C(O)C(C)C.
What is the InChIKey of 2-(4-aminophenyl)-2-ethyl-3-hydroxy-4-methylpentanoic acid?
The InChIKey is KMYRQIUBJUOQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-4-14(13(17)18,12(16)9(2)3)10-5-7-11(15)8-6-10/h5-9,12,16H,4,15H2,1-3H3,(H,17,18).
What are the key properties of 2-(4-aminophenyl)-2-ethyl-3-hydroxy-4-methylpentanoic acid?
2-(4-aminophenyl)-2-ethyl-3-hydroxy-4-methylpentanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-2-ethyl-3-hydroxy-4-methylpentanoic acid is sourced from PubChem (CID 67665746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).