5-[2-[3-(3-aminopropyl)phenyl]ethynyl]nonan-5-ol

C20H31NO — CID 25166543

IUPAC5-[2-[3-(3-aminopropyl)phenyl]ethynyl]nonan-5-ol
SMILESCCCCC(O)(C#Cc1cccc(CCCN)c1)CCCC
InChIInChI=1S/C20H31NO/c1-3-5-13-20(22,14-6-4-2)15-12-19-10-7-9-18(17-19)11-8-16-21/h7,9-10,17,22H,3-6,8,11,13-14,16,21H2,1-2H3
InChIKeyWFTRZUBFVAFOLT-UHFFFAOYSA-N
MW301.47 g/mol
LogP4.04
Rot. Bonds9

About 5-[2-[3-(3-aminopropyl)phenyl]ethynyl]nonan-5-ol

5-[2-[3-(3-aminopropyl)phenyl]ethynyl]nonan-5-ol (PubChem CID 25166543) has the molecular formula C20H31NO and a molecular weight of 301.47 g/mol. Its IUPAC name is 5-[2-[3-(3-aminopropyl)phenyl]ethynyl]nonan-5-ol.

Molecular Properties

Compound Name5-[2-[3-(3-aminopropyl)phenyl]ethynyl]nonan-5-ol
PubChem CID25166543
Molecular FormulaC20H31NO
Molecular Weight301.47 g/mol
Exact Mass301.24
IUPAC Name5-[2-[3-(3-aminopropyl)phenyl]ethynyl]nonan-5-ol
SMILESCCCCC(O)(C#Cc1cccc(CCCN)c1)CCCC
InChIInChI=1S/C20H31NO/c1-3-5-13-20(22,14-6-4-2)15-12-19-10-7-9-18(17-19)11-8-16-21/h7,9-10,17,22H,3-6,8,11,13-14,16,21H2,1-2H3
InChIKeyWFTRZUBFVAFOLT-UHFFFAOYSA-N
XLogP4.04
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.47
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(3-aminopropyl)phenyl]ethynyl]nonan-5-ol?
The IUPAC name of 5-[2-[3-(3-aminopropyl)phenyl]ethynyl]nonan-5-ol (CID 25166543) is 5-[2-[3-(3-aminopropyl)phenyl]ethynyl]nonan-5-ol.
What is the SMILES notation for 5-[2-[3-(3-aminopropyl)phenyl]ethynyl]nonan-5-ol?
The canonical SMILES for 5-[2-[3-(3-aminopropyl)phenyl]ethynyl]nonan-5-ol is CCCCC(O)(C#Cc1cccc(CCCN)c1)CCCC.
What is the InChIKey of 5-[2-[3-(3-aminopropyl)phenyl]ethynyl]nonan-5-ol?
The InChIKey is WFTRZUBFVAFOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO/c1-3-5-13-20(22,14-6-4-2)15-12-19-10-7-9-18(17-19)11-8-16-21/h7,9-10,17,22H,3-6,8,11,13-14,16,21H2,1-2H3.
What are the key properties of 5-[2-[3-(3-aminopropyl)phenyl]ethynyl]nonan-5-ol?
5-[2-[3-(3-aminopropyl)phenyl]ethynyl]nonan-5-ol has a molecular weight of 301.47 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(3-aminopropyl)phenyl]ethynyl]nonan-5-ol is sourced from PubChem (CID 25166543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).