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

C14H20BrNO2 — CID 117042488

IUPAC3-[2-(3-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid
SMILESCN(CCc1cccc(Br)c1)C(C)(C)CC(=O)O
InChIInChI=1S/C14H20BrNO2/c1-14(2,10-13(17)18)16(3)8-7-11-5-4-6-12(15)9-11/h4-6,9H,7-8,10H2,1-3H3,(H,17,18)
InChIKeyDXMNWOVUHBCMDX-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.18
Rot. Bonds6

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

3-[2-(3-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid (PubChem CID 117042488) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 3-[2-(3-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[2-(3-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid
PubChem CID117042488
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name3-[2-(3-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid
SMILESCN(CCc1cccc(Br)c1)C(C)(C)CC(=O)O
InChIInChI=1S/C14H20BrNO2/c1-14(2,10-13(17)18)16(3)8-7-11-5-4-6-12(15)9-11/h4-6,9H,7-8,10H2,1-3H3,(H,17,18)
InChIKeyDXMNWOVUHBCMDX-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-(3-bromo-N-methylanilino)-3-methylbutanoic acid
CID 117042384
3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 117042482
3-[2-(2-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 117042497
3-[3-(3-bromophenyl)propanoylamino]-3-methylbutanoic acid
CID 64671922
5-[2-(3-bromophenyl)ethyl-methylamino]-5-oxopentanoic acid
CID 115163898
5-[2-(3-bromophenyl)ethyl-methylamino]-4-hydroxypentanoic acid
CID 115122814
2-[3-(3-bromophenyl)propanoyl-methylamino]-2-methylpropanoic acid
CID 62817750
4-amino-N-[2-(3-bromophenyl)ethyl]-N,4-dimethylpentanamide
CID 115157634
3-[(5-bromo-2-methylphenyl)methyl-methylamino]-3-methylbutanoic acid
CID 117042440
3-amino-N-[2-(3-bromophenyl)ethyl]-2-hydroxy-N-methylpropanamide
CID 115180860
3-amino-N-[2-(3-bromophenyl)ethyl]-N,2-dimethylpropanamide
CID 115153894
3-[2-(3-bromophenyl)ethyl-methylamino]cyclobutane-1-carboxylic acid
CID 117043036

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid?
The IUPAC name of 3-[2-(3-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid (CID 117042488) is 3-[2-(3-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[2-(3-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid?
The canonical SMILES for 3-[2-(3-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid is CN(CCc1cccc(Br)c1)C(C)(C)CC(=O)O.
What is the InChIKey of 3-[2-(3-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid?
The InChIKey is DXMNWOVUHBCMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-14(2,10-13(17)18)16(3)8-7-11-5-4-6-12(15)9-11/h4-6,9H,7-8,10H2,1-3H3,(H,17,18).
What are the key properties of 3-[2-(3-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid?
3-[2-(3-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-(3-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 117042488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).