3-[4-[2-(methylamino)ethoxy]phenyl]prop-2-enal

C12H15NO2 — CID 140994421

IUPAC3-[4-[2-(methylamino)ethoxy]phenyl]prop-2-enal
SMILESCNCCOc1ccc(C=CC=O)cc1
InChIInChI=1S/C12H15NO2/c1-13-8-10-15-12-6-4-11(5-7-12)3-2-9-14/h2-7,9,13H,8,10H2,1H3
InChIKeyQMVPECIKUKYTIB-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.50
Rot. Bonds6

About 3-[4-[2-(methylamino)ethoxy]phenyl]prop-2-enal

3-[4-[2-(methylamino)ethoxy]phenyl]prop-2-enal (PubChem CID 140994421) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 3-[4-[2-(methylamino)ethoxy]phenyl]prop-2-enal.

Molecular Properties

Compound Name3-[4-[2-(methylamino)ethoxy]phenyl]prop-2-enal
PubChem CID140994421
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name3-[4-[2-(methylamino)ethoxy]phenyl]prop-2-enal
SMILESCNCCOc1ccc(C=CC=O)cc1
InChIInChI=1S/C12H15NO2/c1-13-8-10-15-12-6-4-11(5-7-12)3-2-9-14/h2-7,9,13H,8,10H2,1H3
InChIKeyQMVPECIKUKYTIB-UHFFFAOYSA-N
XLogP1.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-nonoxyphenyl)prop-2-enal
CID 87527028
3-[4-[3-(dimethylamino)propoxy]phenyl]prop-2-enal
CID 140994442
(E)-3-[4-[4-(methylamino)but-1-enyl]phenyl]prop-2-enal
CID 170496048
(2E,4E,6E,8E,10E)-11-(4-hexoxyphenyl)undeca-2,4,6,8,10-pentaenal
CID 15500974
fluoroethane;fluoro(methoxy)methane;(E)-3-(4-heptoxyphenyl)prop-2-enal
CID 142526280
N-hydroxy-4-[2-(methylamino)ethoxy]benzamide
CID 87613285
4-(4-ethoxyphenyl)-N-methylbut-3-en-1-amine
CID 79593374
4-(4-propoxyphenyl)-N-propylbut-3-en-1-amine
CID 79590058
(E)-3-[4-[(1E,3E,5E)-6-[4-[(E)-3-oxoprop-1-enyl]phenyl]hexa-1,3,5-trienyl]phenyl]prop-2-enal
CID 10427370
N-methyl-4-[2-(methylamino)ethoxy]benzamide
CID 19915722
N-methyl-3-phenoxypropan-1-amine
CID 22067856
N-[3-(4-formylphenoxy)propyl]acetamide
CID 82037091

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(methylamino)ethoxy]phenyl]prop-2-enal?
The IUPAC name of 3-[4-[2-(methylamino)ethoxy]phenyl]prop-2-enal (CID 140994421) is 3-[4-[2-(methylamino)ethoxy]phenyl]prop-2-enal.
What is the SMILES notation for 3-[4-[2-(methylamino)ethoxy]phenyl]prop-2-enal?
The canonical SMILES for 3-[4-[2-(methylamino)ethoxy]phenyl]prop-2-enal is CNCCOc1ccc(C=CC=O)cc1.
What is the InChIKey of 3-[4-[2-(methylamino)ethoxy]phenyl]prop-2-enal?
The InChIKey is QMVPECIKUKYTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-13-8-10-15-12-6-4-11(5-7-12)3-2-9-14/h2-7,9,13H,8,10H2,1H3.
What are the key properties of 3-[4-[2-(methylamino)ethoxy]phenyl]prop-2-enal?
3-[4-[2-(methylamino)ethoxy]phenyl]prop-2-enal has a molecular weight of 205.26 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(methylamino)ethoxy]phenyl]prop-2-enal is sourced from PubChem (CID 140994421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).