methyl 4-amino-3-(4-bromo-2-chlorophenyl)-3-methylhexanoate

C14H19BrClNO2 — CID 82780945

IUPACmethyl 4-amino-3-(4-bromo-2-chlorophenyl)-3-methylhexanoate
SMILESCCC(N)C(C)(CC(=O)OC)c1ccc(Br)cc1Cl
InChIInChI=1S/C14H19BrClNO2/c1-4-12(17)14(2,8-13(18)19-3)10-6-5-9(15)7-11(10)16/h5-7,12H,4,8,17H2,1-3H3
InChIKeyBODWOTZDWZKUKQ-UHFFFAOYSA-N
MW348.67 g/mol
LogP3.66
Rot. Bonds5

About methyl 4-amino-3-(4-bromo-2-chlorophenyl)-3-methylhexanoate

methyl 4-amino-3-(4-bromo-2-chlorophenyl)-3-methylhexanoate (PubChem CID 82780945) has the molecular formula C14H19BrClNO2 and a molecular weight of 348.67 g/mol. Its IUPAC name is methyl 4-amino-3-(4-bromo-2-chlorophenyl)-3-methylhexanoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(4-bromo-2-chlorophenyl)-3-methylhexanoate
PubChem CID82780945
Molecular FormulaC14H19BrClNO2
Molecular Weight348.67 g/mol
Exact Mass347.03
IUPAC Namemethyl 4-amino-3-(4-bromo-2-chlorophenyl)-3-methylhexanoate
SMILESCCC(N)C(C)(CC(=O)OC)c1ccc(Br)cc1Cl
InChIInChI=1S/C14H19BrClNO2/c1-4-12(17)14(2,8-13(18)19-3)10-6-5-9(15)7-11(10)16/h5-7,12H,4,8,17H2,1-3H3
InChIKeyBODWOTZDWZKUKQ-UHFFFAOYSA-N
XLogP3.66
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.67
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-3-(4-bromo-2-chlorophenyl)-3-methylhexan-1-ol
CID 82781421
methyl 4-amino-3-(2-bromophenyl)-3-methylhexanoate
CID 66098993
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-(4-propan-2-ylphenyl)hexanoate
CID 66098770
methyl 4-amino-3-methyl-3-(4-methylphenyl)hexanoate
CID 66098766
2-(4-bromo-2-chlorophenyl)-2-(ethylamino)propanamide
CID 82773747
methyl 4-amino-3-methyl-3-(4-methylsulfanylphenyl)hexanoate
CID 66098996
2-(4-bromo-2-chlorophenyl)-3-methylpentan-2-ol
CID 82779190
methyl 4-amino-3-(4-bromo-2-fluorophenyl)-3,4-dimethylpentanoate
CID 82973423
ethyl 3-(4-bromo-2-chlorophenyl)-3-hydroxy-2-propan-2-ylbutanoate
CID 82780485
methyl 2-(4-bromo-2-chloroanilino)butanoate
CID 115352382

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(4-bromo-2-chlorophenyl)-3-methylhexanoate?
The IUPAC name of methyl 4-amino-3-(4-bromo-2-chlorophenyl)-3-methylhexanoate (CID 82780945) is methyl 4-amino-3-(4-bromo-2-chlorophenyl)-3-methylhexanoate.
What is the SMILES notation for methyl 4-amino-3-(4-bromo-2-chlorophenyl)-3-methylhexanoate?
The canonical SMILES for methyl 4-amino-3-(4-bromo-2-chlorophenyl)-3-methylhexanoate is CCC(N)C(C)(CC(=O)OC)c1ccc(Br)cc1Cl.
What is the InChIKey of methyl 4-amino-3-(4-bromo-2-chlorophenyl)-3-methylhexanoate?
The InChIKey is BODWOTZDWZKUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClNO2/c1-4-12(17)14(2,8-13(18)19-3)10-6-5-9(15)7-11(10)16/h5-7,12H,4,8,17H2,1-3H3.
What are the key properties of methyl 4-amino-3-(4-bromo-2-chlorophenyl)-3-methylhexanoate?
methyl 4-amino-3-(4-bromo-2-chlorophenyl)-3-methylhexanoate has a molecular weight of 348.67 g/mol, XLogP of 3.66, 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-(4-bromo-2-chlorophenyl)-3-methylhexanoate is sourced from PubChem (CID 82780945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).