1-cyclohexyl-5-(diethylamino)-1-phenylpent-3-yn-1-ol chloride

C21H31ClNO- — CID 53350693

IUPAC1-cyclohexyl-5-(diethylamino)-1-phenylpent-3-yn-1-ol chloride
SMILESCCN(CC)CC#CCC(O)(c1ccccc1)C1CCCCC1.[Cl-]
InChIInChI=1S/C21H31NO.ClH/c1-3-22(4-2)18-12-11-17-21(23,19-13-7-5-8-14-19)20-15-9-6-10-16-20;/h5,7-8,13-14,20,23H,3-4,6,9-10,15-18H2,1-2H3;1H/p-1
InChIKeyDIGHORHXEDLFEY-UHFFFAOYSA-M
MW348.94 g/mol
LogP1.19
Rot. Bonds6

About 1-cyclohexyl-5-(diethylamino)-1-phenylpent-3-yn-1-ol chloride

1-cyclohexyl-5-(diethylamino)-1-phenylpent-3-yn-1-ol chloride (PubChem CID 53350693) has the molecular formula C21H31ClNO- and a molecular weight of 348.94 g/mol. Its IUPAC name is 1-cyclohexyl-5-(diethylamino)-1-phenylpent-3-yn-1-ol chloride.

Molecular Properties

Compound Name1-cyclohexyl-5-(diethylamino)-1-phenylpent-3-yn-1-ol chloride
PubChem CID53350693
Molecular FormulaC21H31ClNO-
Molecular Weight348.94 g/mol
Exact Mass348.21
IUPAC Name1-cyclohexyl-5-(diethylamino)-1-phenylpent-3-yn-1-ol chloride
SMILESCCN(CC)CC#CCC(O)(c1ccccc1)C1CCCCC1.[Cl-]
InChIInChI=1S/C21H31NO.ClH/c1-3-22(4-2)18-12-11-17-21(23,19-13-7-5-8-14-19)20-15-9-6-10-16-20;/h5,7-8,13-14,20,23H,3-4,6,9-10,15-18H2,1-2H3;1H/p-1
InChIKeyDIGHORHXEDLFEY-UHFFFAOYSA-M
XLogP1.19
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.94
LogP ≤ 51.19
H-Bond Donors ≤ 51
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 1-cyclohexyl-5-(diethylamino)-1-phenylpent-3-yn-1-ol chloride?
The IUPAC name of 1-cyclohexyl-5-(diethylamino)-1-phenylpent-3-yn-1-ol chloride (CID 53350693) is 1-cyclohexyl-5-(diethylamino)-1-phenylpent-3-yn-1-ol chloride.
What is the SMILES notation for 1-cyclohexyl-5-(diethylamino)-1-phenylpent-3-yn-1-ol chloride?
The canonical SMILES for 1-cyclohexyl-5-(diethylamino)-1-phenylpent-3-yn-1-ol chloride is CCN(CC)CC#CCC(O)(c1ccccc1)C1CCCCC1.[Cl-].
What is the InChIKey of 1-cyclohexyl-5-(diethylamino)-1-phenylpent-3-yn-1-ol chloride?
The InChIKey is DIGHORHXEDLFEY-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H31NO.ClH/c1-3-22(4-2)18-12-11-17-21(23,19-13-7-5-8-14-19)20-15-9-6-10-16-20;/h5,7-8,13-14,20,23H,3-4,6,9-10,15-18H2,1-2H3;1H/p-1.
What are the key properties of 1-cyclohexyl-5-(diethylamino)-1-phenylpent-3-yn-1-ol chloride?
1-cyclohexyl-5-(diethylamino)-1-phenylpent-3-yn-1-ol chloride has a molecular weight of 348.94 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-5-(diethylamino)-1-phenylpent-3-yn-1-ol chloride is sourced from PubChem (CID 53350693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).