methyl 4-amino-2-(3-bromophenyl)-2-methylbutanoate

C12H16BrNO2 — CID 158531044

IUPACmethyl 4-amino-2-(3-bromophenyl)-2-methylbutanoate
SMILESCOC(=O)C(C)(CCN)c1cccc(Br)c1
InChIInChI=1S/C12H16BrNO2/c1-12(6-7-14,11(15)16-2)9-4-3-5-10(13)8-9/h3-5,8H,6-7,14H2,1-2H3
InChIKeyHNJGVXRRMRBAFP-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.23
Rot. Bonds4

About methyl 4-amino-2-(3-bromophenyl)-2-methylbutanoate

methyl 4-amino-2-(3-bromophenyl)-2-methylbutanoate (PubChem CID 158531044) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is methyl 4-amino-2-(3-bromophenyl)-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 4-amino-2-(3-bromophenyl)-2-methylbutanoate
PubChem CID158531044
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Namemethyl 4-amino-2-(3-bromophenyl)-2-methylbutanoate
SMILESCOC(=O)C(C)(CCN)c1cccc(Br)c1
InChIInChI=1S/C12H16BrNO2/c1-12(6-7-14,11(15)16-2)9-4-3-5-10(13)8-9/h3-5,8H,6-7,14H2,1-2H3
InChIKeyHNJGVXRRMRBAFP-UHFFFAOYSA-N
XLogP2.23
TPSA52.32 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 ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-bromo-2-(3-bromophenyl)-2-methylbutanoate
CID 171077124
methyl 2-(3-bromophenyl)-4-(2-cyano-2-methylpropoxy)-2-methylbutanoate
CID 171078312
methyl 8-amino-2-(3-bromophenyl)-8-cyano-2,7,7-trimethyloctanoate
CID 171079543
methyl 2-(3-bromophenyl)-2-(ethylamino)propanoate
CID 60788201
methyl 2-(3-bromophenyl)-5,5-difluoro-2-methyl-7-phenylmethoxyheptanoate
CID 171076715
methyl 4-bromo-2-methyl-2-(3-methylphenyl)butanoate
CID 171077022
methyl (2S)-2-(3-bromophenyl)-2,3,3,3-tetrafluoropropanoate
CID 125050386
methyl 4-amino-3-(3-bromophenyl)-3,4-dimethylpentanoate
CID 66089307
3-(3-bromophenyl)-3-phenylbutan-1-amine
CID 173451063
ethyl 5-amino-2-methyl-2-(3-methylphenyl)pentanoate
CID 117049798
methyl 2-(3-bromophenyl)-2-(2-methylanilino)propanoate
CID 60992627
methyl 2-(3-bromophenyl)-2-(cyclohexylamino)propanoate
CID 60997710

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-(3-bromophenyl)-2-methylbutanoate?
The IUPAC name of methyl 4-amino-2-(3-bromophenyl)-2-methylbutanoate (CID 158531044) is methyl 4-amino-2-(3-bromophenyl)-2-methylbutanoate.
What is the SMILES notation for methyl 4-amino-2-(3-bromophenyl)-2-methylbutanoate?
The canonical SMILES for methyl 4-amino-2-(3-bromophenyl)-2-methylbutanoate is COC(=O)C(C)(CCN)c1cccc(Br)c1.
What is the InChIKey of methyl 4-amino-2-(3-bromophenyl)-2-methylbutanoate?
The InChIKey is HNJGVXRRMRBAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-12(6-7-14,11(15)16-2)9-4-3-5-10(13)8-9/h3-5,8H,6-7,14H2,1-2H3.
What are the key properties of methyl 4-amino-2-(3-bromophenyl)-2-methylbutanoate?
methyl 4-amino-2-(3-bromophenyl)-2-methylbutanoate has a molecular weight of 286.17 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-(3-bromophenyl)-2-methylbutanoate is sourced from PubChem (CID 158531044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).