ethyl 3-[3-[(4-bromophenyl)methylamino]phenyl]prop-2-enoate

C18H18BrNO2 — CID 72524579

IUPACethyl 3-[3-[(4-bromophenyl)methylamino]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cccc(NCc2ccc(Br)cc2)c1
InChIInChI=1S/C18H18BrNO2/c1-2-22-18(21)11-8-14-4-3-5-17(12-14)20-13-15-6-9-16(19)10-7-15/h3-12,20H,2,13H2,1H3
InChIKeyRHIREPLFOBQNFG-UHFFFAOYSA-N
MW360.25 g/mol
LogP4.64
Rot. Bonds6

About ethyl 3-[3-[(4-bromophenyl)methylamino]phenyl]prop-2-enoate

ethyl 3-[3-[(4-bromophenyl)methylamino]phenyl]prop-2-enoate (PubChem CID 72524579) has the molecular formula C18H18BrNO2 and a molecular weight of 360.25 g/mol. Its IUPAC name is ethyl 3-[3-[(4-bromophenyl)methylamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[3-[(4-bromophenyl)methylamino]phenyl]prop-2-enoate
PubChem CID72524579
Molecular FormulaC18H18BrNO2
Molecular Weight360.25 g/mol
Exact Mass359.05
IUPAC Nameethyl 3-[3-[(4-bromophenyl)methylamino]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cccc(NCc2ccc(Br)cc2)c1
InChIInChI=1S/C18H18BrNO2/c1-2-22-18(21)11-8-14-4-3-5-17(12-14)20-13-15-6-9-16(19)10-7-15/h3-12,20H,2,13H2,1H3
InChIKeyRHIREPLFOBQNFG-UHFFFAOYSA-N
XLogP4.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate
CID 10544468
ethyl (E)-3-(3-formylphenyl)prop-2-enoate
CID 11310219
ethyl (E)-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]prop-2-enoate
CID 59362824
ethyl 3-[3-[4-(aminomethyl)phenyl]phenyl]prop-2-enoate
CID 174410498
ethyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]prop-2-enoate
CID 91684855
methyl 3-(3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 54092134
ethyl 3-(7-bromobiphenylen-2-yl)prop-2-enoate
CID 54346207
3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 10489084
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 2406417
ethyl N-[4-[(4-bromophenyl)methylamino]phenyl]carbamate
CID 43703857

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(4-bromophenyl)methylamino]phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[3-[(4-bromophenyl)methylamino]phenyl]prop-2-enoate (CID 72524579) is ethyl 3-[3-[(4-bromophenyl)methylamino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[3-[(4-bromophenyl)methylamino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[3-[(4-bromophenyl)methylamino]phenyl]prop-2-enoate is CCOC(=O)C=Cc1cccc(NCc2ccc(Br)cc2)c1.
What is the InChIKey of ethyl 3-[3-[(4-bromophenyl)methylamino]phenyl]prop-2-enoate?
The InChIKey is RHIREPLFOBQNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO2/c1-2-22-18(21)11-8-14-4-3-5-17(12-14)20-13-15-6-9-16(19)10-7-15/h3-12,20H,2,13H2,1H3.
What are the key properties of ethyl 3-[3-[(4-bromophenyl)methylamino]phenyl]prop-2-enoate?
ethyl 3-[3-[(4-bromophenyl)methylamino]phenyl]prop-2-enoate has a molecular weight of 360.25 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[(4-bromophenyl)methylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 72524579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).