propan-2-yl 4-[(2-bromophenyl)methylamino]benzoate

C17H18BrNO2 — CID 43231560

IUPACpropan-2-yl 4-[(2-bromophenyl)methylamino]benzoate
SMILESCC(C)OC(=O)c1ccc(NCc2ccccc2Br)cc1
InChIInChI=1S/C17H18BrNO2/c1-12(2)21-17(20)13-7-9-15(10-8-13)19-11-14-5-3-4-6-16(14)18/h3-10,12,19H,11H2,1-2H3
InChIKeyCTGAMTSLKUHHRK-UHFFFAOYSA-N
MW348.24 g/mol
LogP4.63
Rot. Bonds5

About propan-2-yl 4-[(2-bromophenyl)methylamino]benzoate

propan-2-yl 4-[(2-bromophenyl)methylamino]benzoate (PubChem CID 43231560) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is propan-2-yl 4-[(2-bromophenyl)methylamino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(2-bromophenyl)methylamino]benzoate
PubChem CID43231560
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Namepropan-2-yl 4-[(2-bromophenyl)methylamino]benzoate
SMILESCC(C)OC(=O)c1ccc(NCc2ccccc2Br)cc1
InChIInChI=1S/C17H18BrNO2/c1-12(2)21-17(20)13-7-9-15(10-8-13)19-11-14-5-3-4-6-16(14)18/h3-10,12,19H,11H2,1-2H3
InChIKeyCTGAMTSLKUHHRK-UHFFFAOYSA-N
XLogP4.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

propan-2-yl 4-[(2-chlorophenyl)methylamino]benzoate
CID 43231429
methyl N-[4-[(2-bromophenyl)methylamino]phenyl]carbamate
CID 43730286
propan-2-yl 4-[(4-hydroxyphenyl)methylamino]benzoate
CID 43684030
methyl 4-[(2-bromophenyl)methylcarbamoylamino]benzoate
CID 108897938
methyl 2-[4-[(2-bromophenyl)methylamino]phenoxy]acetate
CID 43676822
propan-2-yl 4-(butylamino)benzoate
CID 43228867
2-[4-[(2-bromophenyl)methylamino]phenyl]-N,N-dimethylacetamide
CID 43720767
propan-2-yl 4-(2-methylpentylamino)benzoate
CID 43684020
propan-2-yl 4-[[2-(2-benzylanilino)-2-oxoethyl]amino]benzoate
CID 24583465
propan-2-yl 4-[(5-hydroxy-2-pyridinyl)methylamino]benzoate
CID 79782251
propan-2-yl N-[(2-bromophenyl)methylsulfamoyl]carbamate
CID 114463811
propan-2-yl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoate
CID 60941068

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(2-bromophenyl)methylamino]benzoate?
The IUPAC name of propan-2-yl 4-[(2-bromophenyl)methylamino]benzoate (CID 43231560) is propan-2-yl 4-[(2-bromophenyl)methylamino]benzoate.
What is the SMILES notation for propan-2-yl 4-[(2-bromophenyl)methylamino]benzoate?
The canonical SMILES for propan-2-yl 4-[(2-bromophenyl)methylamino]benzoate is CC(C)OC(=O)c1ccc(NCc2ccccc2Br)cc1.
What is the InChIKey of propan-2-yl 4-[(2-bromophenyl)methylamino]benzoate?
The InChIKey is CTGAMTSLKUHHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-12(2)21-17(20)13-7-9-15(10-8-13)19-11-14-5-3-4-6-16(14)18/h3-10,12,19H,11H2,1-2H3.
What are the key properties of propan-2-yl 4-[(2-bromophenyl)methylamino]benzoate?
propan-2-yl 4-[(2-bromophenyl)methylamino]benzoate has a molecular weight of 348.24 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(2-bromophenyl)methylamino]benzoate is sourced from PubChem (CID 43231560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).