methyl 4-[N-(2-bromoprop-2-enyl)anilino]but-2-ynoate

C14H14BrNO2 — CID 11034178

IUPACmethyl 4-[N-(2-bromoprop-2-enyl)anilino]but-2-ynoate
SMILESC=C(Br)CN(CC#CC(=O)OC)c1ccccc1
InChIInChI=1S/C14H14BrNO2/c1-12(15)11-16(10-6-9-14(17)18-2)13-7-4-3-5-8-13/h3-5,7-8H,1,10-11H2,2H3
InChIKeyOFHBSQYXNYVQKR-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.58
Rot. Bonds4

About methyl 4-[N-(2-bromoprop-2-enyl)anilino]but-2-ynoate

methyl 4-[N-(2-bromoprop-2-enyl)anilino]but-2-ynoate (PubChem CID 11034178) has the molecular formula C14H14BrNO2 and a molecular weight of 308.18 g/mol. Its IUPAC name is methyl 4-[N-(2-bromoprop-2-enyl)anilino]but-2-ynoate.

Molecular Properties

Compound Namemethyl 4-[N-(2-bromoprop-2-enyl)anilino]but-2-ynoate
PubChem CID11034178
Molecular FormulaC14H14BrNO2
Molecular Weight308.18 g/mol
Exact Mass307.02
IUPAC Namemethyl 4-[N-(2-bromoprop-2-enyl)anilino]but-2-ynoate
SMILESC=C(Br)CN(CC#CC(=O)OC)c1ccccc1
InChIInChI=1S/C14H14BrNO2/c1-12(15)11-16(10-6-9-14(17)18-2)13-7-4-3-5-8-13/h3-5,7-8H,1,10-11H2,2H3
InChIKeyOFHBSQYXNYVQKR-UHFFFAOYSA-N
XLogP2.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Ethanol, 2,2'-(phenylimino)bis-, 1,1'-diacetate
CID 29521
Mercury, (acetato-O)(4-(diethylamino)phenyl)-
CID 16683021
Carbanilic acid, N-ethyl-, ethyl ester
CID 13901
Ethanol, 2-(ethylphenylamino)-, 1-acetate
CID 113382
Acetyloxy-(4-(dimethylamino)phenyl)mercury
CID 16683026
beta-Alanine, N-ethyl-N-phenyl-, methyl ester
CID 88966
3-(Ethyl(phenyl)amino)propanoic acid
CID 910534
Butyl butyl(phenyl)carbamate
CID 245417
N-Phenyl-beta-alanine methyl ester
CID 89103
beta-Alanine, N-(3-methoxy-3-oxopropyl)-N-phenyl-, methyl ester
CID 104594
N-Methyl-N-phenyl-glycine
CID 420843
methyl N-(2-oxoethyl)-N-phenylcarbamate
CID 11435472

Frequently Asked Questions

What is the IUPAC name of methyl 4-[N-(2-bromoprop-2-enyl)anilino]but-2-ynoate?
The IUPAC name of methyl 4-[N-(2-bromoprop-2-enyl)anilino]but-2-ynoate (CID 11034178) is methyl 4-[N-(2-bromoprop-2-enyl)anilino]but-2-ynoate.
What is the SMILES notation for methyl 4-[N-(2-bromoprop-2-enyl)anilino]but-2-ynoate?
The canonical SMILES for methyl 4-[N-(2-bromoprop-2-enyl)anilino]but-2-ynoate is C=C(Br)CN(CC#CC(=O)OC)c1ccccc1.
What is the InChIKey of methyl 4-[N-(2-bromoprop-2-enyl)anilino]but-2-ynoate?
The InChIKey is OFHBSQYXNYVQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2/c1-12(15)11-16(10-6-9-14(17)18-2)13-7-4-3-5-8-13/h3-5,7-8H,1,10-11H2,2H3.
What are the key properties of methyl 4-[N-(2-bromoprop-2-enyl)anilino]but-2-ynoate?
methyl 4-[N-(2-bromoprop-2-enyl)anilino]but-2-ynoate has a molecular weight of 308.18 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[N-(2-bromoprop-2-enyl)anilino]but-2-ynoate is sourced from PubChem (CID 11034178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).