methyl 3-bromo-4-[3-(methylamino)prop-1-enyl]benzoate

C12H14BrNO2 — CID 169474662

IUPACmethyl 3-bromo-4-[3-(methylamino)prop-1-enyl]benzoate
SMILESCNCC=Cc1ccc(C(=O)OC)cc1Br
InChIInChI=1S/C12H14BrNO2/c1-14-7-3-4-9-5-6-10(8-11(9)13)12(15)16-2/h3-6,8,14H,7H2,1-2H3
InChIKeyXEHHPCBPEBBDEU-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.47
Rot. Bonds4

About methyl 3-bromo-4-[3-(methylamino)prop-1-enyl]benzoate

methyl 3-bromo-4-[3-(methylamino)prop-1-enyl]benzoate (PubChem CID 169474662) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is methyl 3-bromo-4-[3-(methylamino)prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[3-(methylamino)prop-1-enyl]benzoate
PubChem CID169474662
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Namemethyl 3-bromo-4-[3-(methylamino)prop-1-enyl]benzoate
SMILESCNCC=Cc1ccc(C(=O)OC)cc1Br
InChIInChI=1S/C12H14BrNO2/c1-14-7-3-4-9-5-6-10(8-11(9)13)12(15)16-2/h3-6,8,14H,7H2,1-2H3
InChIKeyXEHHPCBPEBBDEU-UHFFFAOYSA-N
XLogP2.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(3-bromoprop-1-enyl)-3-hydroxybenzoate
CID 169476533
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
3-(2-bromo-4-chlorophenyl)-N-methylprop-2-en-1-amine
CID 169474594
3-bromo-4-(3-bromoprop-1-enyl)benzoic acid
CID 169476518
methyl 3-(3-acetamidoprop-1-enyl)-4-methylbenzoate
CID 169465993
methyl 3-(3-acetamidoprop-1-enyl)-4-hydroxybenzoate
CID 169466032
5-methoxy-2-[3-(methylamino)prop-1-enyl]benzoic acid
CID 169474148
ethane;methyl 3-bromo-4-hydroxybenzoate
CID 143655068
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
methyl 4-(3-acetylsulfanylprop-1-enyl)-3-fluorobenzoate
CID 169457732
methyl 4-(4-aminobut-1-enyl)-3-methylbenzoate
CID 170487455
methyl 3-amino-4-[2-(2-amino-4-methoxycarbonylphenyl)ethenyl]benzoate
CID 91202728

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[3-(methylamino)prop-1-enyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[3-(methylamino)prop-1-enyl]benzoate (CID 169474662) is methyl 3-bromo-4-[3-(methylamino)prop-1-enyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[3-(methylamino)prop-1-enyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[3-(methylamino)prop-1-enyl]benzoate is CNCC=Cc1ccc(C(=O)OC)cc1Br.
What is the InChIKey of methyl 3-bromo-4-[3-(methylamino)prop-1-enyl]benzoate?
The InChIKey is XEHHPCBPEBBDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-14-7-3-4-9-5-6-10(8-11(9)13)12(15)16-2/h3-6,8,14H,7H2,1-2H3.
What are the key properties of methyl 3-bromo-4-[3-(methylamino)prop-1-enyl]benzoate?
methyl 3-bromo-4-[3-(methylamino)prop-1-enyl]benzoate has a molecular weight of 284.15 g/mol, XLogP of 2.47, 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-[3-(methylamino)prop-1-enyl]benzoate is sourced from PubChem (CID 169474662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).