methyl 2-[3-[4-(methylamino)but-1-enyl]phenyl]acetate

C14H19NO2 — CID 170496282

IUPACmethyl 2-[3-[4-(methylamino)but-1-enyl]phenyl]acetate
SMILESCNCCC=Cc1cccc(CC(=O)OC)c1
InChIInChI=1S/C14H19NO2/c1-15-9-4-3-6-12-7-5-8-13(10-12)11-14(16)17-2/h3,5-8,10,15H,4,9,11H2,1-2H3
InChIKeyCTDUARZUAIBJCI-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.02
Rot. Bonds6

About methyl 2-[3-[4-(methylamino)but-1-enyl]phenyl]acetate

methyl 2-[3-[4-(methylamino)but-1-enyl]phenyl]acetate (PubChem CID 170496282) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is methyl 2-[3-[4-(methylamino)but-1-enyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[4-(methylamino)but-1-enyl]phenyl]acetate
PubChem CID170496282
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Namemethyl 2-[3-[4-(methylamino)but-1-enyl]phenyl]acetate
SMILESCNCCC=Cc1cccc(CC(=O)OC)c1
InChIInChI=1S/C14H19NO2/c1-15-9-4-3-6-12-7-5-8-13(10-12)11-14(16)17-2/h3,5-8,10,15H,4,9,11H2,1-2H3
InChIKeyCTDUARZUAIBJCI-UHFFFAOYSA-N
XLogP2.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-(4-hydroxybut-1-enyl)phenyl]acetate
CID 170477090
methyl 2-[3-(3-aminoprop-1-enyl)phenyl]acetate
CID 169464038
methyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetate
CID 169468041
(E)-N-methyl-4-(3-propylphenyl)but-3-en-1-amine
CID 116546325
methyl 2-[3-(hydroxyiminomethyl)phenyl]acetate
CID 86082694
methyl 2-[3-[4-[2-(4-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]acetate
CID 90909020
2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-enyl]phenyl]ethanone
CID 170496577
N-[4-[3-(bromomethyl)phenyl]but-3-enyl]acetamide
CID 170489715
methyl 2-[3-[(Z)-pent-3-enyl]phenyl]acetate
CID 67100185
tert-butyl N-[4-[3-(hydroxymethyl)phenyl]but-3-enyl]carbamate
CID 170490056
N-methyl-4-(3-trimethylsilylphenyl)but-3-en-1-amine
CID 170495970
3-[4-(methylamino)but-1-enyl]benzenecarbothioamide
CID 170495747

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-(methylamino)but-1-enyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[4-(methylamino)but-1-enyl]phenyl]acetate (CID 170496282) is methyl 2-[3-[4-(methylamino)but-1-enyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[4-(methylamino)but-1-enyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[4-(methylamino)but-1-enyl]phenyl]acetate is CNCCC=Cc1cccc(CC(=O)OC)c1.
What is the InChIKey of methyl 2-[3-[4-(methylamino)but-1-enyl]phenyl]acetate?
The InChIKey is CTDUARZUAIBJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-15-9-4-3-6-12-7-5-8-13(10-12)11-14(16)17-2/h3,5-8,10,15H,4,9,11H2,1-2H3.
What are the key properties of methyl 2-[3-[4-(methylamino)but-1-enyl]phenyl]acetate?
methyl 2-[3-[4-(methylamino)but-1-enyl]phenyl]acetate has a molecular weight of 233.31 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-(methylamino)but-1-enyl]phenyl]acetate is sourced from PubChem (CID 170496282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).