3-[2-(dimethylamino)-4-prop-1-ynylphenoxy]propanal

C14H17NO2 — CID 156648477

IUPAC3-[2-(dimethylamino)-4-prop-1-ynylphenoxy]propanal
SMILESCC#Cc1ccc(OCCC=O)c(N(C)C)c1
InChIInChI=1S/C14H17NO2/c1-4-6-12-7-8-14(17-10-5-9-16)13(11-12)15(2)3/h7-9,11H,5,10H2,1-3H3
InChIKeyTYRQQTRKIUSXHR-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.09
Rot. Bonds5

About 3-[2-(dimethylamino)-4-prop-1-ynylphenoxy]propanal

3-[2-(dimethylamino)-4-prop-1-ynylphenoxy]propanal (PubChem CID 156648477) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 3-[2-(dimethylamino)-4-prop-1-ynylphenoxy]propanal.

Molecular Properties

Compound Name3-[2-(dimethylamino)-4-prop-1-ynylphenoxy]propanal
PubChem CID156648477
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name3-[2-(dimethylamino)-4-prop-1-ynylphenoxy]propanal
SMILESCC#Cc1ccc(OCCC=O)c(N(C)C)c1
InChIInChI=1S/C14H17NO2/c1-4-6-12-7-8-14(17-10-5-9-16)13(11-12)15(2)3/h7-9,11H,5,10H2,1-3H3
InChIKeyTYRQQTRKIUSXHR-UHFFFAOYSA-N
XLogP2.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.09
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)-4-prop-1-ynylphenoxy]propanal?
The IUPAC name of 3-[2-(dimethylamino)-4-prop-1-ynylphenoxy]propanal (CID 156648477) is 3-[2-(dimethylamino)-4-prop-1-ynylphenoxy]propanal.
What is the SMILES notation for 3-[2-(dimethylamino)-4-prop-1-ynylphenoxy]propanal?
The canonical SMILES for 3-[2-(dimethylamino)-4-prop-1-ynylphenoxy]propanal is CC#Cc1ccc(OCCC=O)c(N(C)C)c1.
What is the InChIKey of 3-[2-(dimethylamino)-4-prop-1-ynylphenoxy]propanal?
The InChIKey is TYRQQTRKIUSXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-4-6-12-7-8-14(17-10-5-9-16)13(11-12)15(2)3/h7-9,11H,5,10H2,1-3H3.
What are the key properties of 3-[2-(dimethylamino)-4-prop-1-ynylphenoxy]propanal?
3-[2-(dimethylamino)-4-prop-1-ynylphenoxy]propanal has a molecular weight of 231.29 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)-4-prop-1-ynylphenoxy]propanal is sourced from PubChem (CID 156648477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).