2-(3-aminophenyl)-3,3-dimethylbutanoic acid

C12H17NO2 — CID 151643541

IUPAC2-(3-aminophenyl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)c1cccc(N)c1
InChIInChI=1S/C12H17NO2/c1-12(2,3)10(11(14)15)8-5-4-6-9(13)7-8/h4-7,10H,13H2,1-3H3,(H,14,15)
InChIKeyQTAPNLYZVYSJDY-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.48
Rot. Bonds2

About 2-(3-aminophenyl)-3,3-dimethylbutanoic acid

2-(3-aminophenyl)-3,3-dimethylbutanoic acid (PubChem CID 151643541) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 2-(3-aminophenyl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(3-aminophenyl)-3,3-dimethylbutanoic acid
PubChem CID151643541
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name2-(3-aminophenyl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)c1cccc(N)c1
InChIInChI=1S/C12H17NO2/c1-12(2,3)10(11(14)15)8-5-4-6-9(13)7-8/h4-7,10H,13H2,1-3H3,(H,14,15)
InChIKeyQTAPNLYZVYSJDY-UHFFFAOYSA-N
XLogP2.48
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3-aminophenyl)-3,3-dimethylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-chlorophenyl)-3,3-dimethylbutanoic acid
CID 83823565
2-(3-aminophenyl)-3-oxobutanoic acid
CID 141079800
(2R)-2-(3-aminophenyl)-2-methoxyacetic acid
CID 67007354
2-(3-aminophenyl)propanoate
CID 71650577
2-(3-aminophenyl)pentanoic acid
CID 119088607
3-amino-N-(2,2-dimethyl-1-phenylpropyl)benzamide
CID 43705350
(2R)-2-(3-aminophenyl)-2-hydroxyacetamide
CID 129410054
N-[1-(3-aminophenyl)ethyl]-3,4,4-trimethylpentanamide
CID 63832849
2-(3-aminophenyl)-N-(2,3,3-trimethylbutyl)propanamide
CID 106591730
2-(4-bromophenyl)-3,3-dimethylbutanoic acid
CID 67987841
3-amino-3-methyl-2-phenylbutanoic acid;hydrochloride
CID 70199608
4-(3-aminophenyl)-3,4-dihydroxybutanamide
CID 171898668

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(3-aminophenyl)-3,3-dimethylbutanoic acid (CID 151643541) is 2-(3-aminophenyl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(3-aminophenyl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(3-aminophenyl)-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)c1cccc(N)c1.
What is the InChIKey of 2-(3-aminophenyl)-3,3-dimethylbutanoic acid?
The InChIKey is QTAPNLYZVYSJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-12(2,3)10(11(14)15)8-5-4-6-9(13)7-8/h4-7,10H,13H2,1-3H3,(H,14,15).
What are the key properties of 2-(3-aminophenyl)-3,3-dimethylbutanoic acid?
2-(3-aminophenyl)-3,3-dimethylbutanoic acid has a molecular weight of 207.27 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 151643541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).