methyl 2-[4-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]acetate

C15H16BrNO3S — CID 102831915

IUPACmethyl 2-[4-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NCc2cc(Br)c(C)s2)cc1
InChIInChI=1S/C15H16BrNO3S/c1-10-14(16)7-13(21-10)8-17-11-3-5-12(6-4-11)20-9-15(18)19-2/h3-7,17H,8-9H2,1-2H3
InChIKeyUFEFIANAVDNLNA-UHFFFAOYSA-N
MW370.27 g/mol
LogP3.98
Rot. Bonds6

About methyl 2-[4-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]acetate

methyl 2-[4-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]acetate (PubChem CID 102831915) has the molecular formula C15H16BrNO3S and a molecular weight of 370.27 g/mol. Its IUPAC name is methyl 2-[4-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]acetate
PubChem CID102831915
Molecular FormulaC15H16BrNO3S
Molecular Weight370.27 g/mol
Exact Mass369.00
IUPAC Namemethyl 2-[4-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NCc2cc(Br)c(C)s2)cc1
InChIInChI=1S/C15H16BrNO3S/c1-10-14(16)7-13(21-10)8-17-11-3-5-12(6-4-11)20-9-15(18)19-2/h3-7,17H,8-9H2,1-2H3
InChIKeyUFEFIANAVDNLNA-UHFFFAOYSA-N
XLogP3.98
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.27
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-ethoxyaniline
CID 102830088
2-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]acetamide
CID 102832988
methyl 2-[4-[(4-bromophenyl)methylamino]phenoxy]acetate
CID 43676782
methyl 2-[4-[(2-bromophenyl)methylamino]phenoxy]acetate
CID 43676822
2-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]-N-methylacetamide
CID 102832530
4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-methylaniline
CID 102830288
4-[(4-bromo-5-methylthiophen-2-yl)methylamino]-N-prop-2-enylbenzamide
CID 102834570
methyl 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]benzoate
CID 102831498
methyl 2-[4-[(5-methyl-1H-imidazol-4-yl)methylamino]phenoxy]acetate
CID 62748889
5-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-N,2-N-dimethylpyridine-2,5-diamine
CID 102832425
methyl 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-5-methylbenzoate
CID 102831978
methyl 2-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]phenoxy]acetate
CID 79570390

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]acetate (CID 102831915) is methyl 2-[4-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]acetate is COC(=O)COc1ccc(NCc2cc(Br)c(C)s2)cc1.
What is the InChIKey of methyl 2-[4-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]acetate?
The InChIKey is UFEFIANAVDNLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3S/c1-10-14(16)7-13(21-10)8-17-11-3-5-12(6-4-11)20-9-15(18)19-2/h3-7,17H,8-9H2,1-2H3.
What are the key properties of methyl 2-[4-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]acetate?
methyl 2-[4-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]acetate has a molecular weight of 370.27 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]acetate is sourced from PubChem (CID 102831915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).