4-[4-(3-phenylprop-2-ynoxy)but-2-ynyl]morpholine;hydrochloride

C17H20ClNO2 — CID 6603148

IUPAC4-[4-(3-phenylprop-2-ynoxy)but-2-ynyl]morpholine;hydrochloride
SMILESC(#CCN1CCOCC1)COCC#Cc1ccccc1.Cl
InChIInChI=1S/C17H19NO2.ClH/c1-2-7-17(8-3-1)9-6-14-19-13-5-4-10-18-11-15-20-16-12-18;/h1-3,7-8H,10-16H2;1H
InChIKeyPBCFHQFJBKVOQB-UHFFFAOYSA-N
MW305.81 g/mol
LogP1.81
Rot. Bonds3

About 4-[4-(3-phenylprop-2-ynoxy)but-2-ynyl]morpholine;hydrochloride

4-[4-(3-phenylprop-2-ynoxy)but-2-ynyl]morpholine;hydrochloride (PubChem CID 6603148) has the molecular formula C17H20ClNO2 and a molecular weight of 305.81 g/mol. Its IUPAC name is 4-[4-(3-phenylprop-2-ynoxy)but-2-ynyl]morpholine;hydrochloride.

Molecular Properties

Compound Name4-[4-(3-phenylprop-2-ynoxy)but-2-ynyl]morpholine;hydrochloride
PubChem CID6603148
Molecular FormulaC17H20ClNO2
Molecular Weight305.81 g/mol
Exact Mass305.12
IUPAC Name4-[4-(3-phenylprop-2-ynoxy)but-2-ynyl]morpholine;hydrochloride
SMILESC(#CCN1CCOCC1)COCC#Cc1ccccc1.Cl
InChIInChI=1S/C17H19NO2.ClH/c1-2-7-17(8-3-1)9-6-14-19-13-5-4-10-18-11-15-20-16-12-18;/h1-3,7-8H,10-16H2;1H
InChIKeyPBCFHQFJBKVOQB-UHFFFAOYSA-N
XLogP1.81
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 4-[4-(3-phenylprop-2-ynoxy)but-2-ynyl]morpholine;hydrochloride?
The IUPAC name of 4-[4-(3-phenylprop-2-ynoxy)but-2-ynyl]morpholine;hydrochloride (CID 6603148) is 4-[4-(3-phenylprop-2-ynoxy)but-2-ynyl]morpholine;hydrochloride.
What is the SMILES notation for 4-[4-(3-phenylprop-2-ynoxy)but-2-ynyl]morpholine;hydrochloride?
The canonical SMILES for 4-[4-(3-phenylprop-2-ynoxy)but-2-ynyl]morpholine;hydrochloride is C(#CCN1CCOCC1)COCC#Cc1ccccc1.Cl.
What is the InChIKey of 4-[4-(3-phenylprop-2-ynoxy)but-2-ynyl]morpholine;hydrochloride?
The InChIKey is PBCFHQFJBKVOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2.ClH/c1-2-7-17(8-3-1)9-6-14-19-13-5-4-10-18-11-15-20-16-12-18;/h1-3,7-8H,10-16H2;1H.
What are the key properties of 4-[4-(3-phenylprop-2-ynoxy)but-2-ynyl]morpholine;hydrochloride?
4-[4-(3-phenylprop-2-ynoxy)but-2-ynyl]morpholine;hydrochloride has a molecular weight of 305.81 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-phenylprop-2-ynoxy)but-2-ynyl]morpholine;hydrochloride is sourced from PubChem (CID 6603148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).