3-[3-[(3-hydroxyphenyl)methyl-propylamino]prop-1-ynyl]benzaldehyde

C20H21NO2 — CID 139688367

IUPAC3-[3-[(3-hydroxyphenyl)methyl-propylamino]prop-1-ynyl]benzaldehyde
SMILESCCCN(CC#Cc1cccc(C=O)c1)Cc1cccc(O)c1
InChIInChI=1S/C20H21NO2/c1-2-11-21(15-18-7-4-10-20(23)14-18)12-5-9-17-6-3-8-19(13-17)16-22/h3-4,6-8,10,13-14,16,23H,2,11-12,15H2,1H3
InChIKeyNPVRFDPCADSZJL-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.47
Rot. Bonds6

About 3-[3-[(3-hydroxyphenyl)methyl-propylamino]prop-1-ynyl]benzaldehyde

3-[3-[(3-hydroxyphenyl)methyl-propylamino]prop-1-ynyl]benzaldehyde (PubChem CID 139688367) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 3-[3-[(3-hydroxyphenyl)methyl-propylamino]prop-1-ynyl]benzaldehyde.

Molecular Properties

Compound Name3-[3-[(3-hydroxyphenyl)methyl-propylamino]prop-1-ynyl]benzaldehyde
PubChem CID139688367
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name3-[3-[(3-hydroxyphenyl)methyl-propylamino]prop-1-ynyl]benzaldehyde
SMILESCCCN(CC#Cc1cccc(C=O)c1)Cc1cccc(O)c1
InChIInChI=1S/C20H21NO2/c1-2-11-21(15-18-7-4-10-20(23)14-18)12-5-9-17-6-3-8-19(13-17)16-22/h3-4,6-8,10,13-14,16,23H,2,11-12,15H2,1H3
InChIKeyNPVRFDPCADSZJL-UHFFFAOYSA-N
XLogP3.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-hydroxyphenyl)methyl-propylamino]prop-1-ynyl]benzaldehyde?
The IUPAC name of 3-[3-[(3-hydroxyphenyl)methyl-propylamino]prop-1-ynyl]benzaldehyde (CID 139688367) is 3-[3-[(3-hydroxyphenyl)methyl-propylamino]prop-1-ynyl]benzaldehyde.
What is the SMILES notation for 3-[3-[(3-hydroxyphenyl)methyl-propylamino]prop-1-ynyl]benzaldehyde?
The canonical SMILES for 3-[3-[(3-hydroxyphenyl)methyl-propylamino]prop-1-ynyl]benzaldehyde is CCCN(CC#Cc1cccc(C=O)c1)Cc1cccc(O)c1.
What is the InChIKey of 3-[3-[(3-hydroxyphenyl)methyl-propylamino]prop-1-ynyl]benzaldehyde?
The InChIKey is NPVRFDPCADSZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c1-2-11-21(15-18-7-4-10-20(23)14-18)12-5-9-17-6-3-8-19(13-17)16-22/h3-4,6-8,10,13-14,16,23H,2,11-12,15H2,1H3.
What are the key properties of 3-[3-[(3-hydroxyphenyl)methyl-propylamino]prop-1-ynyl]benzaldehyde?
3-[3-[(3-hydroxyphenyl)methyl-propylamino]prop-1-ynyl]benzaldehyde has a molecular weight of 307.39 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-hydroxyphenyl)methyl-propylamino]prop-1-ynyl]benzaldehyde is sourced from PubChem (CID 139688367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).