1-cyclohexyl-5-(diethylamino)-1-phenylpent-2-yn-1-ol;iodomethane

C22H34INO — CID 126477733

IUPAC1-cyclohexyl-5-(diethylamino)-1-phenylpent-2-yn-1-ol;iodomethane
SMILESCCN(CC)CCC#CC(O)(c1ccccc1)C1CCCCC1.CI
InChIInChI=1S/C21H31NO.CH3I/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;1-2/h5,7-8,13-14,20,23H,3-4,6,9-10,12,15-16,18H2,1-2H3;1H3
InChIKeyLBSQOFLTZSZXHA-UHFFFAOYSA-N
MW455.42 g/mol
LogP5.24
Rot. Bonds6

About 1-cyclohexyl-5-(diethylamino)-1-phenylpent-2-yn-1-ol;iodomethane

1-cyclohexyl-5-(diethylamino)-1-phenylpent-2-yn-1-ol;iodomethane (PubChem CID 126477733) has the molecular formula C22H34INO and a molecular weight of 455.42 g/mol. Its IUPAC name is 1-cyclohexyl-5-(diethylamino)-1-phenylpent-2-yn-1-ol;iodomethane.

Molecular Properties

Compound Name1-cyclohexyl-5-(diethylamino)-1-phenylpent-2-yn-1-ol;iodomethane
PubChem CID126477733
Molecular FormulaC22H34INO
Molecular Weight455.42 g/mol
Exact Mass455.17
IUPAC Name1-cyclohexyl-5-(diethylamino)-1-phenylpent-2-yn-1-ol;iodomethane
SMILESCCN(CC)CCC#CC(O)(c1ccccc1)C1CCCCC1.CI
InChIInChI=1S/C21H31NO.CH3I/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;1-2/h5,7-8,13-14,20,23H,3-4,6,9-10,12,15-16,18H2,1-2H3;1H3
InChIKeyLBSQOFLTZSZXHA-UHFFFAOYSA-N
XLogP5.24
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.42
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopentyl-1-phenylpent-2-yn-1-ol
CID 59644486
1-cyclohexyl-1-phenyl-5-piperidin-1-ylpent-2-yn-1-ol
CID 2835413
4-(azepan-1-ium-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol
CID 3510563
1-cyclohexyl-1-phenyl-4-pyrrolidin-1-ylbut-2-yn-1-ol
CID 24837075
(4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl)-bis(2-hydroxyethyl)azanium
CID 3305805
4-(azepan-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol;hydrochloride
CID 2915878
(1R)-1-cyclopentyl-1-phenyl-4-pyrrolidin-1-ylbut-2-yn-1-ol
CID 750153
1-cyclopentyl-4-(2-methylpropylamino)-1-phenylbut-2-yn-1-ol
CID 21148178
[(4R)-4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl]-ethyl-methyl-propan-2-ylazanium
CID 6996794
1-cyclohexyl-5-(diethylamino)-1-phenylpent-3-yn-1-ol chloride
CID 53350693
(1S)-1-cyclohexyl-4-morpholin-4-ium-4-yl-1-phenylbut-2-yn-1-ol
CID 7332936
2-cyclohexyl-2-hydroxy-2-phenylacetonitrile
CID 87077411

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-5-(diethylamino)-1-phenylpent-2-yn-1-ol;iodomethane?
The IUPAC name of 1-cyclohexyl-5-(diethylamino)-1-phenylpent-2-yn-1-ol;iodomethane (CID 126477733) is 1-cyclohexyl-5-(diethylamino)-1-phenylpent-2-yn-1-ol;iodomethane.
What is the SMILES notation for 1-cyclohexyl-5-(diethylamino)-1-phenylpent-2-yn-1-ol;iodomethane?
The canonical SMILES for 1-cyclohexyl-5-(diethylamino)-1-phenylpent-2-yn-1-ol;iodomethane is CCN(CC)CCC#CC(O)(c1ccccc1)C1CCCCC1.CI.
What is the InChIKey of 1-cyclohexyl-5-(diethylamino)-1-phenylpent-2-yn-1-ol;iodomethane?
The InChIKey is LBSQOFLTZSZXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO.CH3I/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;1-2/h5,7-8,13-14,20,23H,3-4,6,9-10,12,15-16,18H2,1-2H3;1H3.
What are the key properties of 1-cyclohexyl-5-(diethylamino)-1-phenylpent-2-yn-1-ol;iodomethane?
1-cyclohexyl-5-(diethylamino)-1-phenylpent-2-yn-1-ol;iodomethane has a molecular weight of 455.42 g/mol, XLogP of 5.24, 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-2-yn-1-ol;iodomethane is sourced from PubChem (CID 126477733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).