methyl 3-[(2-bromophenyl)methylamino]-2-methylbutanoate

C13H18BrNO2 — CID 79392282

IUPACmethyl 3-[(2-bromophenyl)methylamino]-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)NCc1ccccc1Br
InChIInChI=1S/C13H18BrNO2/c1-9(13(16)17-3)10(2)15-8-11-6-4-5-7-12(11)14/h4-7,9-10,15H,8H2,1-3H3
InChIKeyYWHCXIZHAKAAAD-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.74
Rot. Bonds5

About methyl 3-[(2-bromophenyl)methylamino]-2-methylbutanoate

methyl 3-[(2-bromophenyl)methylamino]-2-methylbutanoate (PubChem CID 79392282) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is methyl 3-[(2-bromophenyl)methylamino]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-[(2-bromophenyl)methylamino]-2-methylbutanoate
PubChem CID79392282
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Namemethyl 3-[(2-bromophenyl)methylamino]-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)NCc1ccccc1Br
InChIInChI=1S/C13H18BrNO2/c1-9(13(16)17-3)10(2)15-8-11-6-4-5-7-12(11)14/h4-7,9-10,15H,8H2,1-3H3
InChIKeyYWHCXIZHAKAAAD-UHFFFAOYSA-N
XLogP2.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(2-bromophenyl)methylamino]propanoate
CID 60691069
methyl 3-[(5-bromo-2-fluorophenyl)methylamino]-2-methylbutanoate
CID 79391422
(2S,3S)-2-[(2-bromophenyl)methylamino]-3-methylpentanoic acid
CID 120510398
N-[(2-bromophenyl)methyl]propan-2-amine
CID 11988160
methyl (2S)-2-[(2-hydroxyphenyl)methylamino]propanoate
CID 43723616
methyl 2-methyl-3-[(2-methyl-3-nitrophenyl)methylamino]butanoate
CID 103114865
N-[(2-bromophenyl)methyl]propan-2-amine chloride
CID 19629100
(3S)-3-[(2-bromophenyl)methylamino]-4-methylpentanoic acid
CID 69229098
(2R)-2-[(2-bromophenyl)methylamino]-N,N-dimethylpropanamide
CID 103735378
methyl 2-methyl-3-[(4-methylphenyl)methylamino]butanoate
CID 79391621
methyl 3-[(4-hydroxyphenyl)methylamino]-2-methylbutanoate
CID 114331709
methyl 2-[(2-bromophenyl)methyl-methylamino]propanoate
CID 60705715

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-bromophenyl)methylamino]-2-methylbutanoate?
The IUPAC name of methyl 3-[(2-bromophenyl)methylamino]-2-methylbutanoate (CID 79392282) is methyl 3-[(2-bromophenyl)methylamino]-2-methylbutanoate.
What is the SMILES notation for methyl 3-[(2-bromophenyl)methylamino]-2-methylbutanoate?
The canonical SMILES for methyl 3-[(2-bromophenyl)methylamino]-2-methylbutanoate is COC(=O)C(C)C(C)NCc1ccccc1Br.
What is the InChIKey of methyl 3-[(2-bromophenyl)methylamino]-2-methylbutanoate?
The InChIKey is YWHCXIZHAKAAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-9(13(16)17-3)10(2)15-8-11-6-4-5-7-12(11)14/h4-7,9-10,15H,8H2,1-3H3.
What are the key properties of methyl 3-[(2-bromophenyl)methylamino]-2-methylbutanoate?
methyl 3-[(2-bromophenyl)methylamino]-2-methylbutanoate has a molecular weight of 300.20 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-bromophenyl)methylamino]-2-methylbutanoate is sourced from PubChem (CID 79392282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).