3-[(5-bromo-2-chlorophenyl)methyl-ethylamino]-2-methylpropanoic acid

C13H17BrClNO2 — CID 114077318

IUPAC3-[(5-bromo-2-chlorophenyl)methyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(Cc1cc(Br)ccc1Cl)CC(C)C(=O)O
InChIInChI=1S/C13H17BrClNO2/c1-3-16(7-9(2)13(17)18)8-10-6-11(14)4-5-12(10)15/h4-6,9H,3,7-8H2,1-2H3,(H,17,18)
InChIKeyWINZRFLABMPWCM-UHFFFAOYSA-N
MW334.64 g/mol
LogP3.65
Rot. Bonds6

About 3-[(5-bromo-2-chlorophenyl)methyl-ethylamino]-2-methylpropanoic acid

3-[(5-bromo-2-chlorophenyl)methyl-ethylamino]-2-methylpropanoic acid (PubChem CID 114077318) has the molecular formula C13H17BrClNO2 and a molecular weight of 334.64 g/mol. Its IUPAC name is 3-[(5-bromo-2-chlorophenyl)methyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-chlorophenyl)methyl-ethylamino]-2-methylpropanoic acid
PubChem CID114077318
Molecular FormulaC13H17BrClNO2
Molecular Weight334.64 g/mol
Exact Mass333.01
IUPAC Name3-[(5-bromo-2-chlorophenyl)methyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(Cc1cc(Br)ccc1Cl)CC(C)C(=O)O
InChIInChI=1S/C13H17BrClNO2/c1-3-16(7-9(2)13(17)18)8-10-6-11(14)4-5-12(10)15/h4-6,9H,3,7-8H2,1-2H3,(H,17,18)
InChIKeyWINZRFLABMPWCM-UHFFFAOYSA-N
XLogP3.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.64
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-chloro-4-methylphenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 106865226
3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 55122575
3-[(2-chlorophenyl)methyl-(2-hydroxypropyl)amino]-2-methylpropanoic acid
CID 82327645
3-[(2,5-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 65316606
3-[(4,5-dibromothiophen-2-yl)methyl-ethylamino]-2-methylpropanoic acid
CID 102845028
3-[(5-bromo-2-fluorophenyl)methyl-ethylamino]-2-methylpropanimidamide
CID 54988565
3-[(2-cyclopropylphenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 79982952
3-[(5-bromo-2-methoxyphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
CID 76910382
3-[(5-bromo-2-chlorobenzoyl)amino]-2-methylpropanoic acid
CID 55105060
2-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]propanoic acid
CID 136529288
3-[(5-bromo-2-hydroxybenzoyl)-ethylamino]-2-methylpropanoic acid
CID 107729348
3-[(4-bromo-2-chlorophenyl)methyl-ethylamino]butanoic acid
CID 113471092

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-chlorophenyl)methyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(5-bromo-2-chlorophenyl)methyl-ethylamino]-2-methylpropanoic acid (CID 114077318) is 3-[(5-bromo-2-chlorophenyl)methyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(5-bromo-2-chlorophenyl)methyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(5-bromo-2-chlorophenyl)methyl-ethylamino]-2-methylpropanoic acid is CCN(Cc1cc(Br)ccc1Cl)CC(C)C(=O)O.
What is the InChIKey of 3-[(5-bromo-2-chlorophenyl)methyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is WINZRFLABMPWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO2/c1-3-16(7-9(2)13(17)18)8-10-6-11(14)4-5-12(10)15/h4-6,9H,3,7-8H2,1-2H3,(H,17,18).
What are the key properties of 3-[(5-bromo-2-chlorophenyl)methyl-ethylamino]-2-methylpropanoic acid?
3-[(5-bromo-2-chlorophenyl)methyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 334.64 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-chlorophenyl)methyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 114077318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).