methyl 3-bromo-4-[(2-propylimidazol-1-yl)methyl]benzoate

C15H17BrN2O2 — CID 102766227

IUPACmethyl 3-bromo-4-[(2-propylimidazol-1-yl)methyl]benzoate
SMILESCCCc1nccn1Cc1ccc(C(=O)OC)cc1Br
InChIInChI=1S/C15H17BrN2O2/c1-3-4-14-17-7-8-18(14)10-12-6-5-11(9-13(12)16)15(19)20-2/h5-9H,3-4,10H2,1-2H3
InChIKeyQERTZNVPCBBLEY-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.43
Rot. Bonds5

About methyl 3-bromo-4-[(2-propylimidazol-1-yl)methyl]benzoate

methyl 3-bromo-4-[(2-propylimidazol-1-yl)methyl]benzoate (PubChem CID 102766227) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is methyl 3-bromo-4-[(2-propylimidazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[(2-propylimidazol-1-yl)methyl]benzoate
PubChem CID102766227
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Namemethyl 3-bromo-4-[(2-propylimidazol-1-yl)methyl]benzoate
SMILESCCCc1nccn1Cc1ccc(C(=O)OC)cc1Br
InChIInChI=1S/C15H17BrN2O2/c1-3-4-14-17-7-8-18(14)10-12-6-5-11(9-13(12)16)15(19)20-2/h5-9H,3-4,10H2,1-2H3
InChIKeyQERTZNVPCBBLEY-UHFFFAOYSA-N
XLogP3.43
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-bromo-4-[(2-propylimidazol-1-yl)methyl]phenyl]methyl]ethanamine
CID 102772185
1-[3-bromo-4-[(2-propylimidazol-1-yl)methyl]phenyl]-N-methylmethanamine
CID 102772183
methyl 4-[[2-(ethylaminomethyl)imidazol-1-yl]methyl]benzoate
CID 62223550
methyl 3-bromo-4-[[5-(4-chlorobutyl)imidazol-1-yl]methyl]benzoate
CID 58827121
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
methyl 3-bromo-4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]benzoate
CID 102766211
methyl 4-[[2-[(2,4-difluorophenyl)methyl]imidazol-1-yl]methyl]benzoate
CID 82561071
methyl 3-bromo-4-[(2,2-dimethylbutylamino)methyl]benzoate
CID 103461407
methyl 3-bromo-4-[(pyridin-4-ylmethylamino)methyl]benzoate
CID 102766482
methyl 3-bromo-4-[(pentan-2-ylamino)methyl]benzoate
CID 102766410
methyl 3-bromo-4-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzoate
CID 103006355

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[(2-propylimidazol-1-yl)methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[(2-propylimidazol-1-yl)methyl]benzoate (CID 102766227) is methyl 3-bromo-4-[(2-propylimidazol-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[(2-propylimidazol-1-yl)methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[(2-propylimidazol-1-yl)methyl]benzoate is CCCc1nccn1Cc1ccc(C(=O)OC)cc1Br.
What is the InChIKey of methyl 3-bromo-4-[(2-propylimidazol-1-yl)methyl]benzoate?
The InChIKey is QERTZNVPCBBLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-3-4-14-17-7-8-18(14)10-12-6-5-11(9-13(12)16)15(19)20-2/h5-9H,3-4,10H2,1-2H3.
What are the key properties of methyl 3-bromo-4-[(2-propylimidazol-1-yl)methyl]benzoate?
methyl 3-bromo-4-[(2-propylimidazol-1-yl)methyl]benzoate has a molecular weight of 337.22 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[(2-propylimidazol-1-yl)methyl]benzoate is sourced from PubChem (CID 102766227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).