[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-prop-2-ynylazanium

C12H16NO+ — CID 7331312

IUPAC[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-prop-2-ynylazanium
SMILESC#CC[NH2+][C@H](C)[C@@H](O)c1ccccc1
InChIInChI=1S/C12H15NO/c1-3-9-13-10(2)12(14)11-7-5-4-6-8-11/h1,4-8,10,12-14H,9H2,2H3/p+1/t10-,12-/m1/s1
InChIKeyKMOIUKZBKVNBOP-ZYHUDNBSSA-O
MW190.27 g/mol
LogP0.31
Rot. Bonds4

About [(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-prop-2-ynylazanium

[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-prop-2-ynylazanium (PubChem CID 7331312) has the molecular formula C12H16NO+ and a molecular weight of 190.27 g/mol. Its IUPAC name is [(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-prop-2-ynylazanium.

Molecular Properties

Compound Name[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-prop-2-ynylazanium
PubChem CID7331312
Molecular FormulaC12H16NO+
Molecular Weight190.27 g/mol
Exact Mass190.12
IUPAC Name[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-prop-2-ynylazanium
SMILESC#CC[NH2+][C@H](C)[C@@H](O)c1ccccc1
InChIInChI=1S/C12H15NO/c1-3-9-13-10(2)12(14)11-7-5-4-6-8-11/h1,4-8,10,12-14H,9H2,2H3/p+1/t10-,12-/m1/s1
InChIKeyKMOIUKZBKVNBOP-ZYHUDNBSSA-O
XLogP0.31
TPSA36.84 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 50.31
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
4,4-dimethylpent-2-ynyl-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium
CID 7384532
2-cyanoethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110178076
2-fluoroethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110174078
(2-chlorophenyl)methyl-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium
CID 7311574
[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium
CID 6922967
(1S,2R)-2-amino-1-phenylpropan-1-ol
CID 26934
(1-hydroxy-1-phenylpropan-2-yl)-(2-methyl-3-oxo-3-thiophen-2-ylpropyl)azanium chloride
CID 110177289
[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 [(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-prop-2-ynylazanium?
The IUPAC name of [(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-prop-2-ynylazanium (CID 7331312) is [(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-prop-2-ynylazanium.
What is the SMILES notation for [(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-prop-2-ynylazanium?
The canonical SMILES for [(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-prop-2-ynylazanium is C#CC[NH2+][C@H](C)[C@@H](O)c1ccccc1.
What is the InChIKey of [(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-prop-2-ynylazanium?
The InChIKey is KMOIUKZBKVNBOP-ZYHUDNBSSA-O. The full InChI is InChI=1S/C12H15NO/c1-3-9-13-10(2)12(14)11-7-5-4-6-8-11/h1,4-8,10,12-14H,9H2,2H3/p+1/t10-,12-/m1/s1.
What are the key properties of [(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-prop-2-ynylazanium?
[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-prop-2-ynylazanium has a molecular weight of 190.27 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-prop-2-ynylazanium is sourced from PubChem (CID 7331312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).