2-[[(3-bromophenyl)methylamino]methyl]-2-ethylbutanoic acid

C14H20BrNO2 — CID 122129319

IUPAC2-[[(3-bromophenyl)methylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNCc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C14H20BrNO2/c1-3-14(4-2,13(17)18)10-16-9-11-6-5-7-12(15)8-11/h5-8,16H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyWNGCPITTXSNPPU-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.43
Rot. Bonds7

About 2-[[(3-bromophenyl)methylamino]methyl]-2-ethylbutanoic acid

2-[[(3-bromophenyl)methylamino]methyl]-2-ethylbutanoic acid (PubChem CID 122129319) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 2-[[(3-bromophenyl)methylamino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[(3-bromophenyl)methylamino]methyl]-2-ethylbutanoic acid
PubChem CID122129319
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name2-[[(3-bromophenyl)methylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNCc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C14H20BrNO2/c1-3-14(4-2,13(17)18)10-16-9-11-6-5-7-12(15)8-11/h5-8,16H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyWNGCPITTXSNPPU-UHFFFAOYSA-N
XLogP3.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethyl-2-[[(3-fluorophenyl)methylamino]methyl]butanoic acid
CID 122129230
2-ethyl-2-[[(3-phenoxyphenyl)methylamino]methyl]butanoic acid
CID 122129239
2-ethyl-2-[[(3-nitrophenyl)methylamino]methyl]butanoic acid
CID 122129212
2-[[3-(3-bromophenyl)propanoylamino]methyl]-2-ethylbutanoic acid
CID 115429457
3-[(3-bromophenyl)methylamino]-2,2-dimethylpropanamide
CID 115582736
2-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]-2-ethylbutanoic acid
CID 122128411
3-[[(2-ethyl-2-methoxycarbonylbutyl)amino]methyl]benzoic acid
CID 122032663
2-ethyl-2-[[(3,4,5-trifluorophenyl)methylamino]methyl]butanoic acid
CID 122129000
N-[(3-bromophenyl)methyl]-2-ethoxy-2-methylpropan-1-amine
CID 114940760
2-ethyl-2-[[(4-phenylsulfanylphenyl)methylamino]methyl]butanoic acid
CID 122128865
2-ethyl-2-[[(4-methylsulfanylphenyl)methylamino]methyl]butanoic acid
CID 122129227
2-ethyl-2-[[(4-propan-2-ylphenyl)methylamino]methyl]butanoic acid
CID 122129128

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-bromophenyl)methylamino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[(3-bromophenyl)methylamino]methyl]-2-ethylbutanoic acid (CID 122129319) is 2-[[(3-bromophenyl)methylamino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[(3-bromophenyl)methylamino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[(3-bromophenyl)methylamino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNCc1cccc(Br)c1)C(=O)O.
What is the InChIKey of 2-[[(3-bromophenyl)methylamino]methyl]-2-ethylbutanoic acid?
The InChIKey is WNGCPITTXSNPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-3-14(4-2,13(17)18)10-16-9-11-6-5-7-12(15)8-11/h5-8,16H,3-4,9-10H2,1-2H3,(H,17,18).
What are the key properties of 2-[[(3-bromophenyl)methylamino]methyl]-2-ethylbutanoic acid?
2-[[(3-bromophenyl)methylamino]methyl]-2-ethylbutanoic acid has a molecular weight of 314.22 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-bromophenyl)methylamino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 122129319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).