methyl 2-[4-(2-aminopropyl)-2-bromo-6-ethoxyphenoxy]acetate

C14H20BrNO4 — CID 60906356

IUPACmethyl 2-[4-(2-aminopropyl)-2-bromo-6-ethoxyphenoxy]acetate
SMILESCCOc1cc(CC(C)N)cc(Br)c1OCC(=O)OC
InChIInChI=1S/C14H20BrNO4/c1-4-19-12-7-10(5-9(2)16)6-11(15)14(12)20-8-13(17)18-3/h6-7,9H,4-5,8,16H2,1-3H3
InChIKeyXUOAOCBDHZTYOP-UHFFFAOYSA-N
MW346.22 g/mol
LogP2.29
Rot. Bonds7

About methyl 2-[4-(2-aminopropyl)-2-bromo-6-ethoxyphenoxy]acetate

methyl 2-[4-(2-aminopropyl)-2-bromo-6-ethoxyphenoxy]acetate (PubChem CID 60906356) has the molecular formula C14H20BrNO4 and a molecular weight of 346.22 g/mol. Its IUPAC name is methyl 2-[4-(2-aminopropyl)-2-bromo-6-ethoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(2-aminopropyl)-2-bromo-6-ethoxyphenoxy]acetate
PubChem CID60906356
Molecular FormulaC14H20BrNO4
Molecular Weight346.22 g/mol
Exact Mass345.06
IUPAC Namemethyl 2-[4-(2-aminopropyl)-2-bromo-6-ethoxyphenoxy]acetate
SMILESCCOc1cc(CC(C)N)cc(Br)c1OCC(=O)OC
InChIInChI=1S/C14H20BrNO4/c1-4-19-12-7-10(5-9(2)16)6-11(15)14(12)20-8-13(17)18-3/h6-7,9H,4-5,8,16H2,1-3H3
InChIKeyXUOAOCBDHZTYOP-UHFFFAOYSA-N
XLogP2.29
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2-aminopropyl)-2-bromo-6-ethoxyphenoxy]-N,N-dimethylacetamide
CID 60906449
methyl 2-[4-(2-aminoethyl)-2-bromo-6-ethoxyphenoxy]acetate
CID 54931340
methyl 2-[4-(2-aminobutyl)-2,6-dibromophenoxy]acetate
CID 107740004
2-[4-(2-aminopropyl)-2-bromo-6-ethoxyphenoxy]butanamide
CID 62899307
1-(3-bromo-5-ethoxy-4-pentoxyphenyl)propan-2-amine
CID 60906355
1-[3-bromo-5-ethoxy-4-(2-methylpentoxy)phenyl]propan-2-amine
CID 63421470
4-(2-aminopropyl)-2-bromo-6-ethoxyphenol
CID 79020961
1-[3-bromo-5-methoxy-4-(2-methylidenebutoxy)phenyl]propan-2-amine
CID 66038772
2-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]acetamide
CID 4716458
2-[4-(2-aminopropyl)-2,6-dibromophenoxy]-N-ethyl-N-methylacetamide
CID 107739825
methyl 2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]acetate
CID 43622677
methyl 3-[4-(2-aminopropyl)-2-ethoxyphenoxy]propanoate
CID 63947485

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-aminopropyl)-2-bromo-6-ethoxyphenoxy]acetate?
The IUPAC name of methyl 2-[4-(2-aminopropyl)-2-bromo-6-ethoxyphenoxy]acetate (CID 60906356) is methyl 2-[4-(2-aminopropyl)-2-bromo-6-ethoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-(2-aminopropyl)-2-bromo-6-ethoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[4-(2-aminopropyl)-2-bromo-6-ethoxyphenoxy]acetate is CCOc1cc(CC(C)N)cc(Br)c1OCC(=O)OC.
What is the InChIKey of methyl 2-[4-(2-aminopropyl)-2-bromo-6-ethoxyphenoxy]acetate?
The InChIKey is XUOAOCBDHZTYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4/c1-4-19-12-7-10(5-9(2)16)6-11(15)14(12)20-8-13(17)18-3/h6-7,9H,4-5,8,16H2,1-3H3.
What are the key properties of methyl 2-[4-(2-aminopropyl)-2-bromo-6-ethoxyphenoxy]acetate?
methyl 2-[4-(2-aminopropyl)-2-bromo-6-ethoxyphenoxy]acetate has a molecular weight of 346.22 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-aminopropyl)-2-bromo-6-ethoxyphenoxy]acetate is sourced from PubChem (CID 60906356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).