4,4-dimethylpent-2-ynyl-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium

C16H24NO+ — CID 7384532

IUPAC4,4-dimethylpent-2-ynyl-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium
SMILESC[C@@H]([NH2+]CC#CC(C)(C)C)[C@H](O)c1ccccc1
InChIInChI=1S/C16H23NO/c1-13(17-12-8-11-16(2,3)4)15(18)14-9-6-5-7-10-14/h5-7,9-10,13,15,17-18H,12H2,1-4H3/p+1/t13-,15+/m1/s1
InChIKeyQHNZUAXYUSAKJQ-HIFRSBDPSA-O
MW246.37 g/mol
LogP1.72
Rot. Bonds4

About 4,4-dimethylpent-2-ynyl-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium

4,4-dimethylpent-2-ynyl-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium (PubChem CID 7384532) has the molecular formula C16H24NO+ and a molecular weight of 246.37 g/mol. Its IUPAC name is 4,4-dimethylpent-2-ynyl-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium.

Molecular Properties

Compound Name4,4-dimethylpent-2-ynyl-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium
PubChem CID7384532
Molecular FormulaC16H24NO+
Molecular Weight246.37 g/mol
Exact Mass246.19
IUPAC Name4,4-dimethylpent-2-ynyl-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium
SMILESC[C@@H]([NH2+]CC#CC(C)(C)C)[C@H](O)c1ccccc1
InChIInChI=1S/C16H23NO/c1-13(17-12-8-11-16(2,3)4)15(18)14-9-6-5-7-10-14/h5-7,9-10,13,15,17-18H,12H2,1-4H3/p+1/t13-,15+/m1/s1
InChIKeyQHNZUAXYUSAKJQ-HIFRSBDPSA-O
XLogP1.72
TPSA36.84 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-(3-phenylprop-2-ynyl)azanium
CID 2228846
[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-prop-2-ynylazanium
CID 7331312
2-cyanoethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110178076
2-fluoroethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110174078
[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium
CID 6922967
(2-chlorophenyl)methyl-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium
CID 7311574
(1S,2R)-2-amino-1-phenylpropan-1-ol
CID 26934
(1-hydroxy-1-phenylpropan-2-yl)-[(E)-3-oxo-5-phenylpent-4-enyl]azanium chloride
CID 110175418
[4-(diethylamino)phenyl]methyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium
CID 7345678
1,2-diphenylethane-1,2-diol
CID 159073808
[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-[(4-phenylmethoxyphenyl)methyl]azanium
CID 7390028
[3-hydroxy-3-(4-methoxyphenyl)propyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110174260

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylpent-2-ynyl-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium?
The IUPAC name of 4,4-dimethylpent-2-ynyl-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium (CID 7384532) is 4,4-dimethylpent-2-ynyl-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium.
What is the SMILES notation for 4,4-dimethylpent-2-ynyl-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium?
The canonical SMILES for 4,4-dimethylpent-2-ynyl-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium is C[C@@H]([NH2+]CC#CC(C)(C)C)[C@H](O)c1ccccc1.
What is the InChIKey of 4,4-dimethylpent-2-ynyl-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium?
The InChIKey is QHNZUAXYUSAKJQ-HIFRSBDPSA-O. The full InChI is InChI=1S/C16H23NO/c1-13(17-12-8-11-16(2,3)4)15(18)14-9-6-5-7-10-14/h5-7,9-10,13,15,17-18H,12H2,1-4H3/p+1/t13-,15+/m1/s1.
What are the key properties of 4,4-dimethylpent-2-ynyl-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium?
4,4-dimethylpent-2-ynyl-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium has a molecular weight of 246.37 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylpent-2-ynyl-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium is sourced from PubChem (CID 7384532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).