3-[4-[3-(dimethylamino)propoxy]phenyl]prop-2-enal

C14H19NO2 — CID 140994442

IUPAC3-[4-[3-(dimethylamino)propoxy]phenyl]prop-2-enal
SMILESCN(C)CCCOc1ccc(C=CC=O)cc1
InChIInChI=1S/C14H19NO2/c1-15(2)10-4-12-17-14-8-6-13(7-9-14)5-3-11-16/h3,5-9,11H,4,10,12H2,1-2H3
InChIKeyJIJHTZDZZXAAGA-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.23
Rot. Bonds7

About 3-[4-[3-(dimethylamino)propoxy]phenyl]prop-2-enal

3-[4-[3-(dimethylamino)propoxy]phenyl]prop-2-enal (PubChem CID 140994442) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 3-[4-[3-(dimethylamino)propoxy]phenyl]prop-2-enal.

Molecular Properties

Compound Name3-[4-[3-(dimethylamino)propoxy]phenyl]prop-2-enal
PubChem CID140994442
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name3-[4-[3-(dimethylamino)propoxy]phenyl]prop-2-enal
SMILESCN(C)CCCOc1ccc(C=CC=O)cc1
InChIInChI=1S/C14H19NO2/c1-15(2)10-4-12-17-14-8-6-13(7-9-14)5-3-11-16/h3,5-9,11H,4,10,12H2,1-2H3
InChIKeyJIJHTZDZZXAAGA-UHFFFAOYSA-N
XLogP2.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.23
H-Bond Donors ≤ 50
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

N,N-dimethyl-3-[4-[(Z)-prop-1-enyl]phenoxy]propan-1-amine
CID 143260557
(E)-3-(4-nonoxyphenyl)prop-2-enal
CID 87527028
3-[4-[2-(methylamino)ethoxy]phenyl]prop-2-enal
CID 140994421
(2E,4E,6E,8E,10E)-11-(4-hexoxyphenyl)undeca-2,4,6,8,10-pentaenal
CID 15500974
4-[3-(dimethylamino)propoxy]benzaldehyde;pyridine-4-carbaldehyde
CID 158129131
1-[4-[3-(dimethylamino)propoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68554617
fluoroethane;fluoro(methoxy)methane;(E)-3-(4-heptoxyphenyl)prop-2-enal
CID 142526280
N,N-dimethyl-3-[4-[(E)-2-(2-nitrophenyl)ethenyl]phenoxy]propan-1-amine
CID 118960630
N,N-dimethyl-2-[4-[(E)-2-nitroethenyl]phenoxy]ethanamine
CID 55017611
cyclohexanamine;4-[3-(dimethylamino)propoxy]benzaldehyde
CID 23291684
4-[4-[2-(dimethylamino)ethoxy]phenyl]but-3-enamide
CID 170798811
3-[4-[3-(dimethylamino)propoxy]phenyl]-2-fluoroprop-2-enoic acid
CID 67567650

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(dimethylamino)propoxy]phenyl]prop-2-enal?
The IUPAC name of 3-[4-[3-(dimethylamino)propoxy]phenyl]prop-2-enal (CID 140994442) is 3-[4-[3-(dimethylamino)propoxy]phenyl]prop-2-enal.
What is the SMILES notation for 3-[4-[3-(dimethylamino)propoxy]phenyl]prop-2-enal?
The canonical SMILES for 3-[4-[3-(dimethylamino)propoxy]phenyl]prop-2-enal is CN(C)CCCOc1ccc(C=CC=O)cc1.
What is the InChIKey of 3-[4-[3-(dimethylamino)propoxy]phenyl]prop-2-enal?
The InChIKey is JIJHTZDZZXAAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-15(2)10-4-12-17-14-8-6-13(7-9-14)5-3-11-16/h3,5-9,11H,4,10,12H2,1-2H3.
What are the key properties of 3-[4-[3-(dimethylamino)propoxy]phenyl]prop-2-enal?
3-[4-[3-(dimethylamino)propoxy]phenyl]prop-2-enal has a molecular weight of 233.31 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(dimethylamino)propoxy]phenyl]prop-2-enal is sourced from PubChem (CID 140994442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).