methyl 3-bromo-4-[(2,6-dimethylanilino)methyl]benzoate

C17H18BrNO2 — CID 102766636

IUPACmethyl 3-bromo-4-[(2,6-dimethylanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2c(C)cccc2C)c(Br)c1
InChIInChI=1S/C17H18BrNO2/c1-11-5-4-6-12(2)16(11)19-10-14-8-7-13(9-15(14)18)17(20)21-3/h4-9,19H,10H2,1-3H3
InChIKeyKDQOHLQRHJPGAC-UHFFFAOYSA-N
MW348.24 g/mol
LogP4.46
Rot. Bonds4

About methyl 3-bromo-4-[(2,6-dimethylanilino)methyl]benzoate

methyl 3-bromo-4-[(2,6-dimethylanilino)methyl]benzoate (PubChem CID 102766636) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is methyl 3-bromo-4-[(2,6-dimethylanilino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[(2,6-dimethylanilino)methyl]benzoate
PubChem CID102766636
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Namemethyl 3-bromo-4-[(2,6-dimethylanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2c(C)cccc2C)c(Br)c1
InChIInChI=1S/C17H18BrNO2/c1-11-5-4-6-12(2)16(11)19-10-14-8-7-13(9-15(14)18)17(20)21-3/h4-9,19H,10H2,1-3H3
InChIKeyKDQOHLQRHJPGAC-UHFFFAOYSA-N
XLogP4.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-bromo-4-[(3-methylanilino)methyl]benzoate
CID 102766392
methyl 3-bromo-4-[(3-bromoanilino)methyl]benzoate
CID 102766439
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[(3-methoxyanilino)methyl]benzoate
CID 102766466
methyl 3-bromo-4-[(2-iodoanilino)methyl]benzoate
CID 102766492
methyl 3-bromo-4-[(2,5-dibromoanilino)methyl]benzoate
CID 102766576
methyl 3-bromo-4-[(4-fluoroanilino)methyl]benzoate
CID 102766440
methyl 3-bromo-4-[[(3-bromophenyl)methylamino]methyl]benzoate
CID 102766566
methyl 3-bromo-4-[(3-chloro-2-fluoroanilino)methyl]benzoate
CID 102766487
methyl 3-bromo-4-[[(6-methyl-2-pyridinyl)methylamino]methyl]benzoate
CID 102766635
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
methyl 3-bromo-4-[(3-bromo-4-fluoroanilino)methyl]benzoate
CID 102766844

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[(2,6-dimethylanilino)methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[(2,6-dimethylanilino)methyl]benzoate (CID 102766636) is methyl 3-bromo-4-[(2,6-dimethylanilino)methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[(2,6-dimethylanilino)methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[(2,6-dimethylanilino)methyl]benzoate is COC(=O)c1ccc(CNc2c(C)cccc2C)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[(2,6-dimethylanilino)methyl]benzoate?
The InChIKey is KDQOHLQRHJPGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-11-5-4-6-12(2)16(11)19-10-14-8-7-13(9-15(14)18)17(20)21-3/h4-9,19H,10H2,1-3H3.
What are the key properties of methyl 3-bromo-4-[(2,6-dimethylanilino)methyl]benzoate?
methyl 3-bromo-4-[(2,6-dimethylanilino)methyl]benzoate has a molecular weight of 348.24 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[(2,6-dimethylanilino)methyl]benzoate is sourced from PubChem (CID 102766636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).