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

C14H20BrNO2 — CID 66098993

IUPACmethyl 4-amino-3-(2-bromophenyl)-3-methylhexanoate
SMILESCCC(N)C(C)(CC(=O)OC)c1ccccc1Br
InChIInChI=1S/C14H20BrNO2/c1-4-12(16)14(2,9-13(17)18-3)10-7-5-6-8-11(10)15/h5-8,12H,4,9,16H2,1-3H3
InChIKeyYVWYTTONEMSBDV-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.01
Rot. Bonds5

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

methyl 4-amino-3-(2-bromophenyl)-3-methylhexanoate (PubChem CID 66098993) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is methyl 4-amino-3-(2-bromophenyl)-3-methylhexanoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(2-bromophenyl)-3-methylhexanoate
PubChem CID66098993
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Namemethyl 4-amino-3-(2-bromophenyl)-3-methylhexanoate
SMILESCCC(N)C(C)(CC(=O)OC)c1ccccc1Br
InChIInChI=1S/C14H20BrNO2/c1-4-12(16)14(2,9-13(17)18-3)10-7-5-6-8-11(10)15/h5-8,12H,4,9,16H2,1-3H3
InChIKeyYVWYTTONEMSBDV-UHFFFAOYSA-N
XLogP3.01
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-amino-3-(4-bromo-2-chlorophenyl)-3-methylhexanoate
CID 82780945
methyl 3-(2-bromophenyl)-3-hydroxybutanoate
CID 171366058
methyl 4-amino-3-methyl-3-(4-methylphenyl)hexanoate
CID 66098766
methyl 4-amino-3-(4-bromothiophen-2-yl)-3-methylhexanoate
CID 107355478
methyl 4-amino-3-(2,5-dimethoxyphenyl)-3-methylhexanoate
CID 66098150
methyl 4-amino-3-methyl-3-(2-methylphenyl)pentanoate
CID 66096855
methyl 4-amino-3-methyl-3-(4-propan-2-ylphenyl)hexanoate
CID 66098770
methyl 4-amino-3-methyl-3-(4-methylsulfanylphenyl)hexanoate
CID 66098996
methyl 4-amino-3-methyl-3-(4-methylsulfonylphenyl)hexanoate
CID 66096883
methyl 4-amino-3-phenyl-3-propylhexanoate
CID 66097736
methyl 3-[[2-(2-bromophenyl)-2-methylpropyl]amino]-3-oxopropanoate
CID 115174564
ethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylbutanoate
CID 62396991

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(2-bromophenyl)-3-methylhexanoate?
The IUPAC name of methyl 4-amino-3-(2-bromophenyl)-3-methylhexanoate (CID 66098993) is methyl 4-amino-3-(2-bromophenyl)-3-methylhexanoate.
What is the SMILES notation for methyl 4-amino-3-(2-bromophenyl)-3-methylhexanoate?
The canonical SMILES for methyl 4-amino-3-(2-bromophenyl)-3-methylhexanoate is CCC(N)C(C)(CC(=O)OC)c1ccccc1Br.
What is the InChIKey of methyl 4-amino-3-(2-bromophenyl)-3-methylhexanoate?
The InChIKey is YVWYTTONEMSBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-4-12(16)14(2,9-13(17)18-3)10-7-5-6-8-11(10)15/h5-8,12H,4,9,16H2,1-3H3.
What are the key properties of methyl 4-amino-3-(2-bromophenyl)-3-methylhexanoate?
methyl 4-amino-3-(2-bromophenyl)-3-methylhexanoate has a molecular weight of 314.22 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 methyl 4-amino-3-(2-bromophenyl)-3-methylhexanoate is sourced from PubChem (CID 66098993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).