methyl 2-[4-(2-aminobutyl)-2-bromophenoxy]acetate

C13H18BrNO3 — CID 63052363

IUPACmethyl 2-[4-(2-aminobutyl)-2-bromophenoxy]acetate
SMILESCCC(N)Cc1ccc(OCC(=O)OC)c(Br)c1
InChIInChI=1S/C13H18BrNO3/c1-3-10(15)6-9-4-5-12(11(14)7-9)18-8-13(16)17-2/h4-5,7,10H,3,6,8,15H2,1-2H3
InChIKeyUETOGECXXMGFKE-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.28
Rot. Bonds6

About methyl 2-[4-(2-aminobutyl)-2-bromophenoxy]acetate

methyl 2-[4-(2-aminobutyl)-2-bromophenoxy]acetate (PubChem CID 63052363) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is methyl 2-[4-(2-aminobutyl)-2-bromophenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(2-aminobutyl)-2-bromophenoxy]acetate
PubChem CID63052363
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Namemethyl 2-[4-(2-aminobutyl)-2-bromophenoxy]acetate
SMILESCCC(N)Cc1ccc(OCC(=O)OC)c(Br)c1
InChIInChI=1S/C13H18BrNO3/c1-3-10(15)6-9-4-5-12(11(14)7-9)18-8-13(16)17-2/h4-5,7,10H,3,6,8,15H2,1-2H3
InChIKeyUETOGECXXMGFKE-UHFFFAOYSA-N
XLogP2.28
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[4-(2-aminobutyl)-2,6-dibromophenoxy]acetate
CID 107740004
methyl 2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]acetate
CID 63320518
ethyl 2-[4-(2-aminobutyl)-2-methoxyphenoxy]acetate
CID 60906795
methyl 2-[3-(2-aminobutyl)phenoxy]acetate
CID 54929271
methyl 2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]acetate
CID 63044853
1-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]butan-2-amine
CID 63421771
2-[4-(2-aminobutyl)-2-bromophenoxy]butanoic acid
CID 64662793
methyl 3-[4-(2-aminobutyl)-2-fluorophenoxy]propanoate
CID 107693330
1-[3-bromo-4-[(5-ethylthiophen-2-yl)methoxy]phenyl]butan-2-amine
CID 63422250
methyl 2-[2-(2-aminobutyl)phenoxy]acetate
CID 54930626
ethyl 2-[2-bromo-4-(ethylaminomethyl)phenoxy]acetate
CID 63047063
1-[3-bromo-4-[(4-bromothiophen-2-yl)methoxy]phenyl]butan-2-amine
CID 63422163

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-aminobutyl)-2-bromophenoxy]acetate?
The IUPAC name of methyl 2-[4-(2-aminobutyl)-2-bromophenoxy]acetate (CID 63052363) is methyl 2-[4-(2-aminobutyl)-2-bromophenoxy]acetate.
What is the SMILES notation for methyl 2-[4-(2-aminobutyl)-2-bromophenoxy]acetate?
The canonical SMILES for methyl 2-[4-(2-aminobutyl)-2-bromophenoxy]acetate is CCC(N)Cc1ccc(OCC(=O)OC)c(Br)c1.
What is the InChIKey of methyl 2-[4-(2-aminobutyl)-2-bromophenoxy]acetate?
The InChIKey is UETOGECXXMGFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-3-10(15)6-9-4-5-12(11(14)7-9)18-8-13(16)17-2/h4-5,7,10H,3,6,8,15H2,1-2H3.
What are the key properties of methyl 2-[4-(2-aminobutyl)-2-bromophenoxy]acetate?
methyl 2-[4-(2-aminobutyl)-2-bromophenoxy]acetate has a molecular weight of 316.20 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-aminobutyl)-2-bromophenoxy]acetate is sourced from PubChem (CID 63052363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).