2-[1-(4-bromo-2-chlorophenyl)ethyl-tert-butylamino]acetic acid

C14H19BrClNO2 — CID 82781210

IUPAC2-[1-(4-bromo-2-chlorophenyl)ethyl-tert-butylamino]acetic acid
SMILESCC(c1ccc(Br)cc1Cl)N(CC(=O)O)C(C)(C)C
InChIInChI=1S/C14H19BrClNO2/c1-9(11-6-5-10(15)7-12(11)16)17(8-13(18)19)14(2,3)4/h5-7,9H,8H2,1-4H3,(H,18,19)
InChIKeyHKHPIAOEEJXTGY-UHFFFAOYSA-N
MW348.67 g/mol
LogP4.35
Rot. Bonds4

About 2-[1-(4-bromo-2-chlorophenyl)ethyl-tert-butylamino]acetic acid

2-[1-(4-bromo-2-chlorophenyl)ethyl-tert-butylamino]acetic acid (PubChem CID 82781210) 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-tert-butylamino]acetic acid.

Molecular Properties

Compound Name2-[1-(4-bromo-2-chlorophenyl)ethyl-tert-butylamino]acetic acid
PubChem CID82781210
Molecular FormulaC14H19BrClNO2
Molecular Weight348.67 g/mol
Exact Mass347.03
IUPAC Name2-[1-(4-bromo-2-chlorophenyl)ethyl-tert-butylamino]acetic acid
SMILESCC(c1ccc(Br)cc1Cl)N(CC(=O)O)C(C)(C)C
InChIInChI=1S/C14H19BrClNO2/c1-9(11-6-5-10(15)7-12(11)16)17(8-13(18)19)14(2,3)4/h5-7,9H,8H2,1-4H3,(H,18,19)
InChIKeyHKHPIAOEEJXTGY-UHFFFAOYSA-N
XLogP4.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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-ethylamino]-2-methylpropanoic acid
CID 82781208
2-[1-(4-bromo-2-chlorophenyl)ethyl-(2-methoxyethyl)amino]acetic acid
CID 82781404
3-(4-bromo-2-chlorophenyl)-2-methylbutanoic acid
CID 130917890
2-[tert-butyl-[1-(2,4,6-trimethylphenyl)ethyl]amino]acetic acid
CID 79268794
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-tert-butylamino]acetic acid
CID 79262007
2-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-methylbutanoic acid
CID 82773931
2-(4-bromo-2-chlorophenyl)pentan-3-ol
CID 82781712
2-(4-bromo-2-chlorophenyl)-2-methylpropanoic acid
CID 83745261
N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-cyano-3,3-dimethylbutanamide
CID 67796278
3-[1-(3-bromophenyl)ethyl-tert-butylamino]propanoic acid
CID 65058848
N-[2-(4-bromo-2-chlorophenyl)propyl]-2-methylpropan-2-amine
CID 82780847
1-(4-bromo-2-chlorophenyl)-2,2-dimethylpropan-1-amine
CID 112705508

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-2-chlorophenyl)ethyl-tert-butylamino]acetic acid?
The IUPAC name of 2-[1-(4-bromo-2-chlorophenyl)ethyl-tert-butylamino]acetic acid (CID 82781210) is 2-[1-(4-bromo-2-chlorophenyl)ethyl-tert-butylamino]acetic acid.
What is the SMILES notation for 2-[1-(4-bromo-2-chlorophenyl)ethyl-tert-butylamino]acetic acid?
The canonical SMILES for 2-[1-(4-bromo-2-chlorophenyl)ethyl-tert-butylamino]acetic acid is CC(c1ccc(Br)cc1Cl)N(CC(=O)O)C(C)(C)C.
What is the InChIKey of 2-[1-(4-bromo-2-chlorophenyl)ethyl-tert-butylamino]acetic acid?
The InChIKey is HKHPIAOEEJXTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClNO2/c1-9(11-6-5-10(15)7-12(11)16)17(8-13(18)19)14(2,3)4/h5-7,9H,8H2,1-4H3,(H,18,19).
What are the key properties of 2-[1-(4-bromo-2-chlorophenyl)ethyl-tert-butylamino]acetic acid?
2-[1-(4-bromo-2-chlorophenyl)ethyl-tert-butylamino]acetic acid has a molecular weight of 348.67 g/mol, XLogP of 4.35, 4 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-tert-butylamino]acetic acid is sourced from PubChem (CID 82781210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).