methyl 4-[2-(3-bromophenoxy)ethyl-methylamino]butanoate

C14H20BrNO3 — CID 62012123

IUPACmethyl 4-[2-(3-bromophenoxy)ethyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)CCOc1cccc(Br)c1
InChIInChI=1S/C14H20BrNO3/c1-16(8-4-7-14(17)18-2)9-10-19-13-6-3-5-12(15)11-13/h3,5-6,11H,4,7-10H2,1-2H3
InChIKeyVYVYPLIEVIHPFO-UHFFFAOYSA-N
MW330.22 g/mol
LogP2.71
Rot. Bonds8

About methyl 4-[2-(3-bromophenoxy)ethyl-methylamino]butanoate

methyl 4-[2-(3-bromophenoxy)ethyl-methylamino]butanoate (PubChem CID 62012123) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is methyl 4-[2-(3-bromophenoxy)ethyl-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-(3-bromophenoxy)ethyl-methylamino]butanoate
PubChem CID62012123
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Namemethyl 4-[2-(3-bromophenoxy)ethyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)CCOc1cccc(Br)c1
InChIInChI=1S/C14H20BrNO3/c1-16(8-4-7-14(17)18-2)9-10-19-13-6-3-5-12(15)11-13/h3,5-6,11H,4,7-10H2,1-2H3
InChIKeyVYVYPLIEVIHPFO-UHFFFAOYSA-N
XLogP2.71
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[2-(3-chlorophenoxy)ethyl-methylamino]butanoate
CID 62011529
2-[2-(3-bromophenoxy)ethyl-methylamino]acetic acid
CID 43442338
3-[2-(3-bromophenoxy)ethyl-methylamino]-N'-hydroxypropanimidamide
CID 54971448
3-(3-bromophenoxy)-N,N-bis(2-methoxyethyl)propanamide
CID 55348926
2-[2-(3-bromophenoxy)ethyl-methylamino]-N,N-diethylacetamide
CID 60694299
1-[2-(3-bromophenoxy)ethyl-methylamino]propan-2-ol
CID 55061080
2-[2-(3-bromophenoxy)ethyl-methylamino]-N-(4-fluorophenyl)acetamide
CID 9252759
methyl 3-[2-(4-methoxyphenoxy)ethyl-methylamino]propanoate
CID 60654331
2-[2-(3-bromophenoxy)ethyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 60697432
methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]butanoate
CID 62012294
ethyl 2-[3-(3-bromophenoxy)propanoylamino]acetate
CID 54921404
3-(3-bromophenoxy)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)propanamide
CID 115902504

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3-bromophenoxy)ethyl-methylamino]butanoate?
The IUPAC name of methyl 4-[2-(3-bromophenoxy)ethyl-methylamino]butanoate (CID 62012123) is methyl 4-[2-(3-bromophenoxy)ethyl-methylamino]butanoate.
What is the SMILES notation for methyl 4-[2-(3-bromophenoxy)ethyl-methylamino]butanoate?
The canonical SMILES for methyl 4-[2-(3-bromophenoxy)ethyl-methylamino]butanoate is COC(=O)CCCN(C)CCOc1cccc(Br)c1.
What is the InChIKey of methyl 4-[2-(3-bromophenoxy)ethyl-methylamino]butanoate?
The InChIKey is VYVYPLIEVIHPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-16(8-4-7-14(17)18-2)9-10-19-13-6-3-5-12(15)11-13/h3,5-6,11H,4,7-10H2,1-2H3.
What are the key properties of methyl 4-[2-(3-bromophenoxy)ethyl-methylamino]butanoate?
methyl 4-[2-(3-bromophenoxy)ethyl-methylamino]butanoate has a molecular weight of 330.22 g/mol, XLogP of 2.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3-bromophenoxy)ethyl-methylamino]butanoate is sourced from PubChem (CID 62012123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).