methyl 2-(4-bromophenyl)-2-(methylamino)butanoate

C12H16BrNO2 — CID 60787393

IUPACmethyl 2-(4-bromophenyl)-2-(methylamino)butanoate
SMILESCCC(NC)(C(=O)OC)c1ccc(Br)cc1
InChIInChI=1S/C12H16BrNO2/c1-4-12(14-2,11(15)16-3)9-5-7-10(13)8-6-9/h5-8,14H,4H2,1-3H3
InChIKeyXUGVSADNMSQZDS-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.45
Rot. Bonds4

About methyl 2-(4-bromophenyl)-2-(methylamino)butanoate

methyl 2-(4-bromophenyl)-2-(methylamino)butanoate (PubChem CID 60787393) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is methyl 2-(4-bromophenyl)-2-(methylamino)butanoate.

Molecular Properties

Compound Namemethyl 2-(4-bromophenyl)-2-(methylamino)butanoate
PubChem CID60787393
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Namemethyl 2-(4-bromophenyl)-2-(methylamino)butanoate
SMILESCCC(NC)(C(=O)OC)c1ccc(Br)cc1
InChIInChI=1S/C12H16BrNO2/c1-4-12(14-2,11(15)16-3)9-5-7-10(13)8-6-9/h5-8,14H,4H2,1-3H3
InChIKeyXUGVSADNMSQZDS-UHFFFAOYSA-N
XLogP2.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(4-bromophenyl)-2-(prop-2-ynylamino)butanoate
CID 62365459
methyl 2-(4-bromophenyl)-2-(cyclopropylmethylamino)butanoate
CID 54894117
methyl 2-amino-2-(4-bromophenyl)butanoate
CID 60795428
methyl 2-(4-bromophenyl)-3-hydroxy-2-methylpropanoate
CID 15881479
methyl 2-(4-hydroxyphenyl)-2-(propylamino)butanoate
CID 60797022
methyl 2-(4-methoxyphenyl)-2-(propylamino)butanoate
CID 54918211
methyl 2-(methylamino)-4-pentoxy-2-phenylbutanoate
CID 116694335
2-(4-bromophenyl)-2-methoxybutanoic acid
CID 83845054
methyl 2-phenyl-2-(propan-2-ylamino)butanoate
CID 60786838
ethyl 2-(ethylamino)-2-(4-methylphenyl)butanoate
CID 60787029
methyl 3-amino-3-(4-bromophenyl)pentanoate
CID 79848287
methyl 2-(cyclopentylamino)-2-(4-methylphenyl)butanoate
CID 60999109

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromophenyl)-2-(methylamino)butanoate?
The IUPAC name of methyl 2-(4-bromophenyl)-2-(methylamino)butanoate (CID 60787393) is methyl 2-(4-bromophenyl)-2-(methylamino)butanoate.
What is the SMILES notation for methyl 2-(4-bromophenyl)-2-(methylamino)butanoate?
The canonical SMILES for methyl 2-(4-bromophenyl)-2-(methylamino)butanoate is CCC(NC)(C(=O)OC)c1ccc(Br)cc1.
What is the InChIKey of methyl 2-(4-bromophenyl)-2-(methylamino)butanoate?
The InChIKey is XUGVSADNMSQZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-4-12(14-2,11(15)16-3)9-5-7-10(13)8-6-9/h5-8,14H,4H2,1-3H3.
What are the key properties of methyl 2-(4-bromophenyl)-2-(methylamino)butanoate?
methyl 2-(4-bromophenyl)-2-(methylamino)butanoate has a molecular weight of 286.17 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromophenyl)-2-(methylamino)butanoate is sourced from PubChem (CID 60787393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).