methyl 6-amino-6-(4-bromo-2,5-dimethoxyphenyl)hexanoate

C15H22BrNO4 — CID 105056901

IUPACmethyl 6-amino-6-(4-bromo-2,5-dimethoxyphenyl)hexanoate
SMILESCOC(=O)CCCCC(N)c1cc(OC)c(Br)cc1OC
InChIInChI=1S/C15H22BrNO4/c1-19-13-9-11(16)14(20-2)8-10(13)12(17)6-4-5-7-15(18)21-3/h8-9,12H,4-7,17H2,1-3H3
InChIKeyKKXGXFWRHZBPEJ-UHFFFAOYSA-N
MW360.25 g/mol
LogP3.20
Rot. Bonds8

About methyl 6-amino-6-(4-bromo-2,5-dimethoxyphenyl)hexanoate

methyl 6-amino-6-(4-bromo-2,5-dimethoxyphenyl)hexanoate (PubChem CID 105056901) has the molecular formula C15H22BrNO4 and a molecular weight of 360.25 g/mol. Its IUPAC name is methyl 6-amino-6-(4-bromo-2,5-dimethoxyphenyl)hexanoate.

Molecular Properties

Compound Namemethyl 6-amino-6-(4-bromo-2,5-dimethoxyphenyl)hexanoate
PubChem CID105056901
Molecular FormulaC15H22BrNO4
Molecular Weight360.25 g/mol
Exact Mass359.07
IUPAC Namemethyl 6-amino-6-(4-bromo-2,5-dimethoxyphenyl)hexanoate
SMILESCOC(=O)CCCCC(N)c1cc(OC)c(Br)cc1OC
InChIInChI=1S/C15H22BrNO4/c1-19-13-9-11(16)14(20-2)8-10(13)12(17)6-4-5-7-15(18)21-3/h8-9,12H,4-7,17H2,1-3H3
InChIKeyKKXGXFWRHZBPEJ-UHFFFAOYSA-N
XLogP3.20
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 5-amino-5-(5-bromo-2-methoxy-4-methylphenyl)pentanoate
CID 65434125
(4R)-4-amino-4-(4-bromo-2,5-dimethoxyphenyl)butan-1-ol;hydrochloride
CID 171214742
ethyl (3R)-3-amino-3-(4-bromo-2,5-dimethoxyphenyl)propanoate;hydrochloride
CID 171214738
6-amino-6-(5-bromo-2-methoxy-4-methylphenyl)hexanamide
CID 65433741
4-amino-4-(4-bromo-2-hydroxy-5-methoxyphenyl)butanoic acid
CID 117488968
methyl 6-amino-6-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate
CID 62374233
methyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)propanoate
CID 61149652
6-amino-6-(2-chloro-4,5-dimethoxyphenyl)hexanoic acid
CID 43447011
(1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171214686
4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid
CID 115005610
5-amino-5-(5-bromo-4-fluoro-2-methoxyphenyl)pentanoic acid
CID 103394885
methyl 7-amino-7-phenylheptanoate
CID 139616773

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-6-(4-bromo-2,5-dimethoxyphenyl)hexanoate?
The IUPAC name of methyl 6-amino-6-(4-bromo-2,5-dimethoxyphenyl)hexanoate (CID 105056901) is methyl 6-amino-6-(4-bromo-2,5-dimethoxyphenyl)hexanoate.
What is the SMILES notation for methyl 6-amino-6-(4-bromo-2,5-dimethoxyphenyl)hexanoate?
The canonical SMILES for methyl 6-amino-6-(4-bromo-2,5-dimethoxyphenyl)hexanoate is COC(=O)CCCCC(N)c1cc(OC)c(Br)cc1OC.
What is the InChIKey of methyl 6-amino-6-(4-bromo-2,5-dimethoxyphenyl)hexanoate?
The InChIKey is KKXGXFWRHZBPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO4/c1-19-13-9-11(16)14(20-2)8-10(13)12(17)6-4-5-7-15(18)21-3/h8-9,12H,4-7,17H2,1-3H3.
What are the key properties of methyl 6-amino-6-(4-bromo-2,5-dimethoxyphenyl)hexanoate?
methyl 6-amino-6-(4-bromo-2,5-dimethoxyphenyl)hexanoate has a molecular weight of 360.25 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-6-(4-bromo-2,5-dimethoxyphenyl)hexanoate is sourced from PubChem (CID 105056901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).