3-[2-(2-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid

C14H20BrNO2 — CID 117042497

IUPAC3-[2-(2-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid
SMILESCN(CCc1ccccc1Br)C(C)(C)CC(=O)O
InChIInChI=1S/C14H20BrNO2/c1-14(2,10-13(17)18)16(3)9-8-11-6-4-5-7-12(11)15/h4-7H,8-10H2,1-3H3,(H,17,18)
InChIKeyOTHSLMXDZKMONB-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.18
Rot. Bonds6

About 3-[2-(2-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid

3-[2-(2-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid (PubChem CID 117042497) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 3-[2-(2-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[2-(2-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid
PubChem CID117042497
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name3-[2-(2-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid
SMILESCN(CCc1ccccc1Br)C(C)(C)CC(=O)O
InChIInChI=1S/C14H20BrNO2/c1-14(2,10-13(17)18)16(3)9-8-11-6-4-5-7-12(11)15/h4-7H,8-10H2,1-3H3,(H,17,18)
InChIKeyOTHSLMXDZKMONB-UHFFFAOYSA-N
XLogP3.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 117042482
3-[2-(3-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 117042488
3-[(2-fluorophenyl)methyl-methylamino]-3-methylbutanoic acid
CID 117042443
1-[2-(2-bromophenyl)ethyl-methylamino]propan-2-one
CID 115235229
4-[(2-bromophenyl)methylamino]-3,3-dimethyl-4-oxobutanoic acid
CID 115164842
5-[(2-bromophenyl)methylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 62048219
(E)-4-[2-(2-bromophenyl)ethyl-methylamino]-4-oxobut-2-enoic acid
CID 115177335
2-[2-(2-bromophenyl)ethyl-methylcarbamoyl]butanoic acid
CID 115186104
3-methyl-3-[methyl(propyl)amino]butanoic acid
CID 117042303
3-[2-(2-bromophenyl)ethyl-methylamino]-2-(methylamino)-3-oxopropanoic acid
CID 115189559
4-[(2-bromophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66001216
2-amino-4-[2-(2-bromophenyl)ethyl-methylamino]-4-oxobutanoic acid
CID 115181197

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid?
The IUPAC name of 3-[2-(2-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid (CID 117042497) is 3-[2-(2-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[2-(2-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid?
The canonical SMILES for 3-[2-(2-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid is CN(CCc1ccccc1Br)C(C)(C)CC(=O)O.
What is the InChIKey of 3-[2-(2-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid?
The InChIKey is OTHSLMXDZKMONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-14(2,10-13(17)18)16(3)9-8-11-6-4-5-7-12(11)15/h4-7H,8-10H2,1-3H3,(H,17,18).
What are the key properties of 3-[2-(2-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid?
3-[2-(2-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid has a molecular weight of 314.22 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 117042497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).