methyl 3-(bromomethyl)-5-[[2-methoxy-4-methyl-5-(methylamino)phenoxy]methyl]benzoate

C19H22BrNO4 — CID 155704641

IUPACmethyl 3-(bromomethyl)-5-[[2-methoxy-4-methyl-5-(methylamino)phenoxy]methyl]benzoate
SMILESCNc1cc(OCc2cc(CBr)cc(C(=O)OC)c2)c(OC)cc1C
InChIInChI=1S/C19H22BrNO4/c1-12-5-17(23-3)18(9-16(12)21-2)25-11-14-6-13(10-20)7-15(8-14)19(22)24-4/h5-9,21H,10-11H2,1-4H3
InChIKeyZRTNGSHLEMSNBT-UHFFFAOYSA-N
MW408.29 g/mol
LogP4.31
Rot. Bonds7

About methyl 3-(bromomethyl)-5-[[2-methoxy-4-methyl-5-(methylamino)phenoxy]methyl]benzoate

methyl 3-(bromomethyl)-5-[[2-methoxy-4-methyl-5-(methylamino)phenoxy]methyl]benzoate (PubChem CID 155704641) has the molecular formula C19H22BrNO4 and a molecular weight of 408.29 g/mol. Its IUPAC name is methyl 3-(bromomethyl)-5-[[2-methoxy-4-methyl-5-(methylamino)phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-(bromomethyl)-5-[[2-methoxy-4-methyl-5-(methylamino)phenoxy]methyl]benzoate
PubChem CID155704641
Molecular FormulaC19H22BrNO4
Molecular Weight408.29 g/mol
Exact Mass407.07
IUPAC Namemethyl 3-(bromomethyl)-5-[[2-methoxy-4-methyl-5-(methylamino)phenoxy]methyl]benzoate
SMILESCNc1cc(OCc2cc(CBr)cc(C(=O)OC)c2)c(OC)cc1C
InChIInChI=1S/C19H22BrNO4/c1-12-5-17(23-3)18(9-16(12)21-2)25-11-14-6-13(10-20)7-15(8-14)19(22)24-4/h5-9,21H,10-11H2,1-4H3
InChIKeyZRTNGSHLEMSNBT-UHFFFAOYSA-N
XLogP4.31
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-(bromomethyl)-5-[[2-methoxy-4-methyl-5-(methylamino)phenoxy]methyl]benzoate with MolForge

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Related Compounds

CID 153352095
CID 153352095
methyl 3-(bromomethyl)-5-(sulfanylamino)benzoate
CID 143055356
methyl 3-methoxy-4-methyl-5-phenylmethoxybenzoate
CID 11414943
dimethyl 5-[[3-[[3,5-bis[[3,5-bis[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenoxy]methyl]phenyl]methoxy]-5-[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenyl]methoxy]benzene-1,3-dicarboxylate
CID 23245644
ethane;methyl 4-chloro-3-methoxy-5-methylbenzoate
CID 145414016
2-methoxy-1-N,4-N,5-trimethylbenzene-1,4-diamine
CID 146951235
methyl 3-methoxy-4-(pyridin-4-ylmethoxy)benzoate
CID 16785387
methyl 3-amino-5-methoxy-4-methylbenzoate
CID 14760985
N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 145103744
methyl 3,5-bis[(3,4-dimethyl-5-phenylmethoxyphenyl)methoxy]-4-[(3,4,5-trimethylphenyl)methoxy]benzoate
CID 90391979
1-O-ethyl 4-O-methyl 2,6-dimethoxybenzene-1,4-dicarboxylate
CID 11402920
1-(4,5-dimethoxy-2-methylanilino)propan-2-one
CID 115234469

Frequently Asked Questions

What is the IUPAC name of methyl 3-(bromomethyl)-5-[[2-methoxy-4-methyl-5-(methylamino)phenoxy]methyl]benzoate?
The IUPAC name of methyl 3-(bromomethyl)-5-[[2-methoxy-4-methyl-5-(methylamino)phenoxy]methyl]benzoate (CID 155704641) is methyl 3-(bromomethyl)-5-[[2-methoxy-4-methyl-5-(methylamino)phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 3-(bromomethyl)-5-[[2-methoxy-4-methyl-5-(methylamino)phenoxy]methyl]benzoate?
The canonical SMILES for methyl 3-(bromomethyl)-5-[[2-methoxy-4-methyl-5-(methylamino)phenoxy]methyl]benzoate is CNc1cc(OCc2cc(CBr)cc(C(=O)OC)c2)c(OC)cc1C.
What is the InChIKey of methyl 3-(bromomethyl)-5-[[2-methoxy-4-methyl-5-(methylamino)phenoxy]methyl]benzoate?
The InChIKey is ZRTNGSHLEMSNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO4/c1-12-5-17(23-3)18(9-16(12)21-2)25-11-14-6-13(10-20)7-15(8-14)19(22)24-4/h5-9,21H,10-11H2,1-4H3.
What are the key properties of methyl 3-(bromomethyl)-5-[[2-methoxy-4-methyl-5-(methylamino)phenoxy]methyl]benzoate?
methyl 3-(bromomethyl)-5-[[2-methoxy-4-methyl-5-(methylamino)phenoxy]methyl]benzoate has a molecular weight of 408.29 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(bromomethyl)-5-[[2-methoxy-4-methyl-5-(methylamino)phenoxy]methyl]benzoate is sourced from PubChem (CID 155704641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).