2-[1-(4-bromo-2-chlorophenyl)ethyl-ethylamino]-2-methylpropanoic acid

C14H19BrClNO2 — CID 82781208

IUPAC2-[1-(4-bromo-2-chlorophenyl)ethyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(C)c1ccc(Br)cc1Cl)C(C)(C)C(=O)O
InChIInChI=1S/C14H19BrClNO2/c1-5-17(14(3,4)13(18)19)9(2)11-7-6-10(15)8-12(11)16/h6-9H,5H2,1-4H3,(H,18,19)
InChIKeyXCJPLMZVGQUBKH-UHFFFAOYSA-N
MW348.67 g/mol
LogP4.35
Rot. Bonds5

About 2-[1-(4-bromo-2-chlorophenyl)ethyl-ethylamino]-2-methylpropanoic acid

2-[1-(4-bromo-2-chlorophenyl)ethyl-ethylamino]-2-methylpropanoic acid (PubChem CID 82781208) has the molecular formula C14H19BrClNO2 and a molecular weight of 348.67 g/mol. Its IUPAC name is 2-[1-(4-bromo-2-chlorophenyl)ethyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-(4-bromo-2-chlorophenyl)ethyl-ethylamino]-2-methylpropanoic acid
PubChem CID82781208
Molecular FormulaC14H19BrClNO2
Molecular Weight348.67 g/mol
Exact Mass347.03
IUPAC Name2-[1-(4-bromo-2-chlorophenyl)ethyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(C)c1ccc(Br)cc1Cl)C(C)(C)C(=O)O
InChIInChI=1S/C14H19BrClNO2/c1-5-17(14(3,4)13(18)19)9(2)11-7-6-10(15)8-12(11)16/h6-9H,5H2,1-4H3,(H,18,19)
InChIKeyXCJPLMZVGQUBKH-UHFFFAOYSA-N
XLogP4.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.67
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(4-bromo-2-chlorophenyl)ethyl-tert-butylamino]acetic acid
CID 82781210
2-[1-(3,4-dimethylphenyl)ethyl-ethylamino]-2-methylpropanoic acid
CID 65062015
3-(4-bromo-2-chlorophenyl)-2-methylbutanoic acid
CID 130917890
2-(4-bromo-2-chlorophenyl)pentan-3-ol
CID 82781712
2-(4-bromo-2-chlorophenyl)-2-methylpropanoic acid
CID 83745261
2-[1-(4-bromo-2-chlorophenyl)ethyl-(2-methoxyethyl)amino]acetic acid
CID 82781404
2-[ethyl(1-thiophen-3-ylethyl)amino]-2-methylpropanoic acid
CID 65061477
2-[(4-bromo-2,6-dichlorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid
CID 62817485
3-(5-bromo-2-chlorophenyl)-3-(diethylamino)propanoic acid
CID 114076990
2-[(4-bromo-2-chlorobenzoyl)amino]-2-methylbutanoic acid
CID 79793235
N-[1-(4-bromo-2-chlorophenyl)ethyl]-2,2-dimethylbutan-1-amine
CID 103460430
3-[(4-bromo-2-chlorophenyl)methyl-ethylamino]butanoic acid
CID 113471092

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-2-chlorophenyl)ethyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[1-(4-bromo-2-chlorophenyl)ethyl-ethylamino]-2-methylpropanoic acid (CID 82781208) is 2-[1-(4-bromo-2-chlorophenyl)ethyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-(4-bromo-2-chlorophenyl)ethyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-(4-bromo-2-chlorophenyl)ethyl-ethylamino]-2-methylpropanoic acid is CCN(C(C)c1ccc(Br)cc1Cl)C(C)(C)C(=O)O.
What is the InChIKey of 2-[1-(4-bromo-2-chlorophenyl)ethyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is XCJPLMZVGQUBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClNO2/c1-5-17(14(3,4)13(18)19)9(2)11-7-6-10(15)8-12(11)16/h6-9H,5H2,1-4H3,(H,18,19).
What are the key properties of 2-[1-(4-bromo-2-chlorophenyl)ethyl-ethylamino]-2-methylpropanoic acid?
2-[1-(4-bromo-2-chlorophenyl)ethyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 348.67 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-2-chlorophenyl)ethyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 82781208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).