ethyl 3-[5-bromo-2-[ethyl(2-methylpropyl)amino]phenyl]prop-2-enoate

C17H24BrNO2 — CID 91122893

IUPACethyl 3-[5-bromo-2-[ethyl(2-methylpropyl)amino]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(Br)ccc1N(CC)CC(C)C
InChIInChI=1S/C17H24BrNO2/c1-5-19(12-13(3)4)16-9-8-15(18)11-14(16)7-10-17(20)21-6-2/h7-11,13H,5-6,12H2,1-4H3
InChIKeyIAYLBTGLDCELLW-UHFFFAOYSA-N
MW354.29 g/mol
LogP4.51
Rot. Bonds7

About ethyl 3-[5-bromo-2-[ethyl(2-methylpropyl)amino]phenyl]prop-2-enoate

ethyl 3-[5-bromo-2-[ethyl(2-methylpropyl)amino]phenyl]prop-2-enoate (PubChem CID 91122893) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is ethyl 3-[5-bromo-2-[ethyl(2-methylpropyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[5-bromo-2-[ethyl(2-methylpropyl)amino]phenyl]prop-2-enoate
PubChem CID91122893
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC Nameethyl 3-[5-bromo-2-[ethyl(2-methylpropyl)amino]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(Br)ccc1N(CC)CC(C)C
InChIInChI=1S/C17H24BrNO2/c1-5-19(12-13(3)4)16-9-8-15(18)11-14(16)7-10-17(20)21-6-2/h7-11,13H,5-6,12H2,1-4H3
InChIKeyIAYLBTGLDCELLW-UHFFFAOYSA-N
XLogP4.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 54.51
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 3-[5-[4-(2-butoxyethoxy)phenyl]-2-[ethyl(2-methylpropyl)amino]phenyl]prop-2-enoate
CID 90999154
CID 87755101
CID 87755101
(E)-3-[5-bromo-2-[ethyl(propyl)amino]phenyl]prop-2-enoic acid
CID 114061882
ethyl (E)-3-(4-bromo-2-methylselanylphenyl)prop-2-enoate
CID 134890329
ethyl 3-(5-bromo-3-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 169481245
3-bromo-4-[ethyl(2-methylpropyl)amino]benzoic acid
CID 82800459
1-[3-bromo-4-[ethyl(2-methylpropyl)amino]phenyl]ethanone
CID 55132067
ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
ethyl (E)-3-(2-bromo-4-hydroxyphenyl)prop-2-enoate
CID 118198345
ethyl 3-(7-bromobiphenylen-2-yl)prop-2-enoate
CID 54346207
2-[bis(2-methylpropyl)amino]-4-bromobenzaldehyde
CID 63534448
ethyl 3-(2-bromo-5-fluorophenyl)prop-2-enoate
CID 74320921

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-bromo-2-[ethyl(2-methylpropyl)amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[5-bromo-2-[ethyl(2-methylpropyl)amino]phenyl]prop-2-enoate (CID 91122893) is ethyl 3-[5-bromo-2-[ethyl(2-methylpropyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[5-bromo-2-[ethyl(2-methylpropyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[5-bromo-2-[ethyl(2-methylpropyl)amino]phenyl]prop-2-enoate is CCOC(=O)C=Cc1cc(Br)ccc1N(CC)CC(C)C.
What is the InChIKey of ethyl 3-[5-bromo-2-[ethyl(2-methylpropyl)amino]phenyl]prop-2-enoate?
The InChIKey is IAYLBTGLDCELLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO2/c1-5-19(12-13(3)4)16-9-8-15(18)11-14(16)7-10-17(20)21-6-2/h7-11,13H,5-6,12H2,1-4H3.
What are the key properties of ethyl 3-[5-bromo-2-[ethyl(2-methylpropyl)amino]phenyl]prop-2-enoate?
ethyl 3-[5-bromo-2-[ethyl(2-methylpropyl)amino]phenyl]prop-2-enoate has a molecular weight of 354.29 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-bromo-2-[ethyl(2-methylpropyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 91122893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).