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

C12H16BrNO2 — CID 78971162

IUPAC2-[(2-bromophenyl)methylamino]-2-methylbutanoic acid
SMILESCCC(C)(NCc1ccccc1Br)C(=O)O
InChIInChI=1S/C12H16BrNO2/c1-3-12(2,11(15)16)14-8-9-6-4-5-7-10(9)13/h4-7,14H,3,8H2,1-2H3,(H,15,16)
InChIKeyPCJUHIIJXLJOKX-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.79
Rot. Bonds5

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

2-[(2-bromophenyl)methylamino]-2-methylbutanoic acid (PubChem CID 78971162) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-bromophenyl)methylamino]-2-methylbutanoic acid
PubChem CID78971162
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name2-[(2-bromophenyl)methylamino]-2-methylbutanoic acid
SMILESCCC(C)(NCc1ccccc1Br)C(=O)O
InChIInChI=1S/C12H16BrNO2/c1-3-12(2,11(15)16)14-8-9-6-4-5-7-10(9)13/h4-7,14H,3,8H2,1-2H3,(H,15,16)
InChIKeyPCJUHIIJXLJOKX-UHFFFAOYSA-N
XLogP2.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-bromoanilino)-2-methylbutanoic acid
CID 60994535
2-[[2-(2-hydroxyphenyl)acetyl]amino]-2-methylbutanoic acid
CID 80740415
2-methyl-2-(quinolin-4-ylmethylamino)butanoic acid
CID 79791371
N-[(2-bromophenyl)methyl]acetamide
CID 2824953
4-[(2-bromophenyl)methylamino]-3,3-dimethyl-4-oxobutanoic acid
CID 115164842
2-[(5-bromothiophen-2-yl)methylamino]-2-methylbutanoic acid
CID 78969414
2-[(4-ethylphenyl)methylamino]-2-methylbutanoic acid
CID 79801788
2-[2-(2-fluorophenyl)ethylamino]-2-methylbutanoic acid
CID 114994555
2-[(2-hydroxy-2-phenylpropyl)amino]-2-methylbutanoic acid
CID 79789645
N-[(2-bromophenyl)methyl]-2-(tert-butylamino)acetamide
CID 112727459
2-methyl-2-[(3-methylphenyl)methylamino]butanoic acid
CID 78969372
2-[[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79789880

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methylamino]-2-methylbutanoic acid?
The IUPAC name of 2-[(2-bromophenyl)methylamino]-2-methylbutanoic acid (CID 78971162) is 2-[(2-bromophenyl)methylamino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(2-bromophenyl)methylamino]-2-methylbutanoic acid?
The canonical SMILES for 2-[(2-bromophenyl)methylamino]-2-methylbutanoic acid is CCC(C)(NCc1ccccc1Br)C(=O)O.
What is the InChIKey of 2-[(2-bromophenyl)methylamino]-2-methylbutanoic acid?
The InChIKey is PCJUHIIJXLJOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-3-12(2,11(15)16)14-8-9-6-4-5-7-10(9)13/h4-7,14H,3,8H2,1-2H3,(H,15,16).
What are the key properties of 2-[(2-bromophenyl)methylamino]-2-methylbutanoic acid?
2-[(2-bromophenyl)methylamino]-2-methylbutanoic acid has a molecular weight of 286.17 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methylamino]-2-methylbutanoic acid is sourced from PubChem (CID 78971162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).