(4-bromophenyl)methyl 2-amino-2-ethylbutanoate

C13H18BrNO2 — CID 82823398

IUPAC(4-bromophenyl)methyl 2-amino-2-ethylbutanoate
SMILESCCC(N)(CC)C(=O)OCc1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO2/c1-3-13(15,4-2)12(16)17-9-10-5-7-11(14)8-6-10/h5-8H,3-4,9,15H2,1-2H3
InChIKeyNITCWLMABAKQIK-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.01
Rot. Bonds5

About (4-bromophenyl)methyl 2-amino-2-ethylbutanoate

(4-bromophenyl)methyl 2-amino-2-ethylbutanoate (PubChem CID 82823398) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is (4-bromophenyl)methyl 2-amino-2-ethylbutanoate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 2-amino-2-ethylbutanoate
PubChem CID82823398
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name(4-bromophenyl)methyl 2-amino-2-ethylbutanoate
SMILESCCC(N)(CC)C(=O)OCc1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO2/c1-3-13(15,4-2)12(16)17-9-10-5-7-11(14)8-6-10/h5-8H,3-4,9,15H2,1-2H3
InChIKeyNITCWLMABAKQIK-UHFFFAOYSA-N
XLogP3.01
TPSA52.32 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 ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromophenyl)methyl hydrogen carbonate
CID 21123816
2-amino-N-[(4-bromophenyl)methyl]-2-ethylbutanamide
CID 79810288
bis[(4-bromophenyl)methyl] butanedioate
CID 91729053
(4-bromophenyl)methyl 2-aminopropanoate
CID 79016894
bis[(3,5-dibromophenyl)methyl] 2,2-diethylpropanedioate
CID 174973705
methyl (2R)-2-amino-3-(4-bromophenyl)-2-methylpropanoate;hydrochloride
CID 56972079
1-O-[(4-bromophenyl)methyl] 3-O-ethyl 2-ethylpropanedioate
CID 174418589
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
(4-bromophenyl)methyl 2-methylhexan-2-yl carbonate
CID 152845231
2-amino-2-[(4-bromophenyl)methyl]hexanoic acid
CID 175669821
methyl 2-amino-2-(4-bromophenyl)butanoate
CID 60795428
4-O-[(4-bromophenyl)methyl] 1-O-butyl benzene-1,4-dicarboxylate
CID 91733678

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 2-amino-2-ethylbutanoate?
The IUPAC name of (4-bromophenyl)methyl 2-amino-2-ethylbutanoate (CID 82823398) is (4-bromophenyl)methyl 2-amino-2-ethylbutanoate.
What is the SMILES notation for (4-bromophenyl)methyl 2-amino-2-ethylbutanoate?
The canonical SMILES for (4-bromophenyl)methyl 2-amino-2-ethylbutanoate is CCC(N)(CC)C(=O)OCc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)methyl 2-amino-2-ethylbutanoate?
The InChIKey is NITCWLMABAKQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-3-13(15,4-2)12(16)17-9-10-5-7-11(14)8-6-10/h5-8H,3-4,9,15H2,1-2H3.
What are the key properties of (4-bromophenyl)methyl 2-amino-2-ethylbutanoate?
(4-bromophenyl)methyl 2-amino-2-ethylbutanoate has a molecular weight of 300.20 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 2-amino-2-ethylbutanoate is sourced from PubChem (CID 82823398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).