methyl 2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]acetate

C13H18BrNO3 — CID 63044853

IUPACmethyl 2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(CNC(C)C)cc1Br
InChIInChI=1S/C13H18BrNO3/c1-9(2)15-7-10-4-5-12(11(14)6-10)18-8-13(16)17-3/h4-6,9,15H,7-8H2,1-3H3
InChIKeyRKKONEBCFAOTFG-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.50
Rot. Bonds6

About methyl 2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]acetate

methyl 2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]acetate (PubChem CID 63044853) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is methyl 2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]acetate
PubChem CID63044853
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Namemethyl 2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(CNC(C)C)cc1Br
InChIInChI=1S/C13H18BrNO3/c1-9(2)15-7-10-4-5-12(11(14)6-10)18-8-13(16)17-3/h4-6,9,15H,7-8H2,1-3H3
InChIKeyRKKONEBCFAOTFG-UHFFFAOYSA-N
XLogP2.50
TPSA47.56 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 ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]-N-carbamoylacetamide
CID 63045872
methyl 2-[2-bromo-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]acetate
CID 67256823
methyl 2-[4-(2-aminobutyl)-2-bromophenoxy]acetate
CID 63052363
N-[(3-bromo-4-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 60657611
3-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]-N-ethylpropanamide
CID 63044681
N-[[3-bromo-4-(2-methylsulfonylethoxy)phenyl]methyl]propan-2-amine
CID 63045692
N-[(3-bromo-4-octoxyphenyl)methyl]propan-2-amine
CID 63501051
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methyl]propan-2-amine
CID 63045368
propan-2-yl 2-[2-bromo-4-(propylaminomethyl)phenoxy]acetate
CID 63046203
N-[[3-bromo-4-(3-methylsulfanylpropoxy)phenyl]methyl]propan-2-amine
CID 113473368
N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-2-amine
CID 106450102
ethyl 2-[2-bromo-4-(ethylaminomethyl)phenoxy]acetate
CID 63047063

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]acetate (CID 63044853) is methyl 2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]acetate is COC(=O)COc1ccc(CNC(C)C)cc1Br.
What is the InChIKey of methyl 2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]acetate?
The InChIKey is RKKONEBCFAOTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-9(2)15-7-10-4-5-12(11(14)6-10)18-8-13(16)17-3/h4-6,9,15H,7-8H2,1-3H3.
What are the key properties of methyl 2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]acetate?
methyl 2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]acetate has a molecular weight of 316.20 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]acetate is sourced from PubChem (CID 63044853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).