5-(4-aminophenyl)-3-hydroxy-3-methylpentanoic acid

C12H17NO3 — CID 18736900

IUPAC5-(4-aminophenyl)-3-hydroxy-3-methylpentanoic acid
SMILESCC(O)(CCc1ccc(N)cc1)CC(=O)O
InChIInChI=1S/C12H17NO3/c1-12(16,8-11(14)15)7-6-9-2-4-10(13)5-3-9/h2-5,16H,6-8,13H2,1H3,(H,14,15)
InChIKeySZNFFFKTVUBPGY-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.43
Rot. Bonds5

About 5-(4-aminophenyl)-3-hydroxy-3-methylpentanoic acid

5-(4-aminophenyl)-3-hydroxy-3-methylpentanoic acid (PubChem CID 18736900) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 5-(4-aminophenyl)-3-hydroxy-3-methylpentanoic acid.

Molecular Properties

Compound Name5-(4-aminophenyl)-3-hydroxy-3-methylpentanoic acid
PubChem CID18736900
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name5-(4-aminophenyl)-3-hydroxy-3-methylpentanoic acid
SMILESCC(O)(CCc1ccc(N)cc1)CC(=O)O
InChIInChI=1S/C12H17NO3/c1-12(16,8-11(14)15)7-6-9-2-4-10(13)5-3-9/h2-5,16H,6-8,13H2,1H3,(H,14,15)
InChIKeySZNFFFKTVUBPGY-UHFFFAOYSA-N
XLogP1.43
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-(4-aminophenyl)-2-phenylbutan-2-ol
CID 175022996
4-hydroxy-4-methyl-6-phenylhexan-2-one
CID 101034765
ethyl (3R)-3-hydroxy-3-methyl-5-phenylpentanoate
CID 155931906
4-(4-bromophenyl)-3-hydroxy-3-methylbutanoic acid
CID 82488625
4-(3-iodo-3-methylbutyl)aniline
CID 167284801
5-(4-iodophenyl)-3,3-dimethylpentanoic acid
CID 62930555
2-methyl-1,4-diphenylbutan-2-ol
CID 103642101
2-(4-aminophenyl)acetic acid;propanoic acid
CID 175478961
3-(aminomethyl)-3-methyl-5-phenylpentanoic acid
CID 66097262
3-(aminomethyl)-5-(4-methoxyphenyl)-3-methylpentanoic acid
CID 66097459
3,3-dimethyl-5-[4-(2-methylpropyl)phenyl]pentanoic acid
CID 63535833
4-[4-(3-hydroxy-3-methylbutyl)phenyl]butanoic acid
CID 117108398

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminophenyl)-3-hydroxy-3-methylpentanoic acid?
The IUPAC name of 5-(4-aminophenyl)-3-hydroxy-3-methylpentanoic acid (CID 18736900) is 5-(4-aminophenyl)-3-hydroxy-3-methylpentanoic acid.
What is the SMILES notation for 5-(4-aminophenyl)-3-hydroxy-3-methylpentanoic acid?
The canonical SMILES for 5-(4-aminophenyl)-3-hydroxy-3-methylpentanoic acid is CC(O)(CCc1ccc(N)cc1)CC(=O)O.
What is the InChIKey of 5-(4-aminophenyl)-3-hydroxy-3-methylpentanoic acid?
The InChIKey is SZNFFFKTVUBPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-12(16,8-11(14)15)7-6-9-2-4-10(13)5-3-9/h2-5,16H,6-8,13H2,1H3,(H,14,15).
What are the key properties of 5-(4-aminophenyl)-3-hydroxy-3-methylpentanoic acid?
5-(4-aminophenyl)-3-hydroxy-3-methylpentanoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.43, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminophenyl)-3-hydroxy-3-methylpentanoic acid is sourced from PubChem (CID 18736900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).