ethyl (E)-4-[(3-bromophenyl)methyl-methylamino]but-2-enoate

C14H18BrNO2 — CID 80549788

IUPACethyl (E)-4-[(3-bromophenyl)methyl-methylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CN(C)Cc1cccc(Br)c1
InChIInChI=1S/C14H18BrNO2/c1-3-18-14(17)8-5-9-16(2)11-12-6-4-7-13(15)10-12/h4-8,10H,3,9,11H2,1-2H3/b8-5+
InChIKeyJNQPXONKXKLJHQ-VMPITWQZSA-N
MW312.21 g/mol
LogP3.00
Rot. Bonds6

About ethyl (E)-4-[(3-bromophenyl)methyl-methylamino]but-2-enoate

ethyl (E)-4-[(3-bromophenyl)methyl-methylamino]but-2-enoate (PubChem CID 80549788) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is ethyl (E)-4-[(3-bromophenyl)methyl-methylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(3-bromophenyl)methyl-methylamino]but-2-enoate
PubChem CID80549788
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Nameethyl (E)-4-[(3-bromophenyl)methyl-methylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CN(C)Cc1cccc(Br)c1
InChIInChI=1S/C14H18BrNO2/c1-3-18-14(17)8-5-9-16(2)11-12-6-4-7-13(15)10-12/h4-8,10H,3,9,11H2,1-2H3/b8-5+
InChIKeyJNQPXONKXKLJHQ-VMPITWQZSA-N
XLogP3.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(3-bromophenyl)but-2-enoate
CID 54033114
ethyl (E)-4-[(4-bromothiophen-2-yl)methyl-methylamino]but-2-enoate
CID 80549177
ethyl (E)-4-[methyl(thiophen-2-ylmethyl)amino]but-2-enoate
CID 80549540
2-[(3-bromophenyl)methyl-methylamino]-N,N-diethylacetamide
CID 60694428
N-[(3-bromophenyl)methyl]-4-chloro-N-methylbut-2-en-1-amine
CID 77051571
ethyl (E)-4-(dibenzylamino)(213C)but-2-enoate
CID 11151051
ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
2-[(3-bromophenyl)methyl-methylamino]-1-(3-methylphenyl)ethanone
CID 62035559
ethyl (E)-4-[methyl(propyl)amino]but-2-enoate
CID 80549164
N'-[(3-bromophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 61415516
ethyl (E)-5-(3-methylphenyl)pent-2-enoate
CID 140750372
3-[(3-bromophenyl)methyl-methylamino]prop-2-enoic acid
CID 79896324

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(3-bromophenyl)methyl-methylamino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[(3-bromophenyl)methyl-methylamino]but-2-enoate (CID 80549788) is ethyl (E)-4-[(3-bromophenyl)methyl-methylamino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(3-bromophenyl)methyl-methylamino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[(3-bromophenyl)methyl-methylamino]but-2-enoate is CCOC(=O)/C=C/CN(C)Cc1cccc(Br)c1.
What is the InChIKey of ethyl (E)-4-[(3-bromophenyl)methyl-methylamino]but-2-enoate?
The InChIKey is JNQPXONKXKLJHQ-VMPITWQZSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-3-18-14(17)8-5-9-16(2)11-12-6-4-7-13(15)10-12/h4-8,10H,3,9,11H2,1-2H3/b8-5+.
What are the key properties of ethyl (E)-4-[(3-bromophenyl)methyl-methylamino]but-2-enoate?
ethyl (E)-4-[(3-bromophenyl)methyl-methylamino]but-2-enoate has a molecular weight of 312.21 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(3-bromophenyl)methyl-methylamino]but-2-enoate is sourced from PubChem (CID 80549788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).