4-[2-(4-bromophenyl)ethylamino]-3,3-dimethylbutanoic acid

C14H20BrNO2 — CID 115220417

IUPAC4-[2-(4-bromophenyl)ethylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(CNCCc1ccc(Br)cc1)CC(=O)O
InChIInChI=1S/C14H20BrNO2/c1-14(2,9-13(17)18)10-16-8-7-11-3-5-12(15)6-4-11/h3-6,16H,7-10H2,1-2H3,(H,17,18)
InChIKeyXJABYWWFLDXBNP-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.08
Rot. Bonds7

About 4-[2-(4-bromophenyl)ethylamino]-3,3-dimethylbutanoic acid

4-[2-(4-bromophenyl)ethylamino]-3,3-dimethylbutanoic acid (PubChem CID 115220417) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 4-[2-(4-bromophenyl)ethylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[2-(4-bromophenyl)ethylamino]-3,3-dimethylbutanoic acid
PubChem CID115220417
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name4-[2-(4-bromophenyl)ethylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(CNCCc1ccc(Br)cc1)CC(=O)O
InChIInChI=1S/C14H20BrNO2/c1-14(2,9-13(17)18)10-16-8-7-11-3-5-12(15)6-4-11/h3-6,16H,7-10H2,1-2H3,(H,17,18)
InChIKeyXJABYWWFLDXBNP-UHFFFAOYSA-N
XLogP3.08
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-4-(2-pyridin-3-ylethylamino)butanoic acid
CID 115220433
5-[(4-bromophenyl)methylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 62934888
4-[(3,4-dimethylphenyl)methylamino]-3,3-dimethylbutanoic acid
CID 115220316
N-[2-(4-bromophenyl)ethyl]-2,2-dimethylpropanamide
CID 4271588
4-(4-bromophenyl)-3-hydroxy-3-methylbutanoic acid
CID 82488625
3-[[2-(4-bromophenyl)acetyl]amino]-3-methylbutanoic acid
CID 64670695
2,2-dimethyl-3-[2-(4-propylphenyl)ethylamino]propanoic acid
CID 115136637
2-(4-bromophenyl)-N-[(4-tert-butylphenyl)methyl]ethanamine
CID 68882931
N'-[2-(4-ethylphenyl)ethyl]-2,2-dimethylpropane-1,3-diamine
CID 115200137
4-(4-bromophenoxy)-3,3-dimethylbutanoic acid
CID 19031343
3-[2-(4-chlorophenyl)ethylamino]-2,2-dimethylpropan-1-ol
CID 81414344
1-amino-N-[2-(4-bromophenyl)ethyl]cyclopropane-1-carboxamide
CID 115189921

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenyl)ethylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of 4-[2-(4-bromophenyl)ethylamino]-3,3-dimethylbutanoic acid (CID 115220417) is 4-[2-(4-bromophenyl)ethylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-[2-(4-bromophenyl)ethylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-[2-(4-bromophenyl)ethylamino]-3,3-dimethylbutanoic acid is CC(C)(CNCCc1ccc(Br)cc1)CC(=O)O.
What is the InChIKey of 4-[2-(4-bromophenyl)ethylamino]-3,3-dimethylbutanoic acid?
The InChIKey is XJABYWWFLDXBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-14(2,9-13(17)18)10-16-8-7-11-3-5-12(15)6-4-11/h3-6,16H,7-10H2,1-2H3,(H,17,18).
What are the key properties of 4-[2-(4-bromophenyl)ethylamino]-3,3-dimethylbutanoic acid?
4-[2-(4-bromophenyl)ethylamino]-3,3-dimethylbutanoic acid has a molecular weight of 314.22 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenyl)ethylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 115220417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).