[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-(3-phenylprop-2-ynyl)azanium

C18H20NO+ — CID 2228846

IUPAC[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-(3-phenylprop-2-ynyl)azanium
SMILESC[C@H]([NH2+]CC#Cc1ccccc1)[C@@H](O)c1ccccc1
InChIInChI=1S/C18H19NO/c1-15(18(20)17-12-6-3-7-13-17)19-14-8-11-16-9-4-2-5-10-16/h2-7,9-10,12-13,15,18-20H,14H2,1H3/p+1/t15-,18+/m0/s1
InChIKeyGCQXUEHPSYDAAL-MAUKXSAKSA-O
MW266.36 g/mol
LogP1.72
Rot. Bonds4

About [(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-(3-phenylprop-2-ynyl)azanium

[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-(3-phenylprop-2-ynyl)azanium (PubChem CID 2228846) has the molecular formula C18H20NO+ and a molecular weight of 266.36 g/mol. Its IUPAC name is [(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-(3-phenylprop-2-ynyl)azanium.

Molecular Properties

Compound Name[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-(3-phenylprop-2-ynyl)azanium
PubChem CID2228846
Molecular FormulaC18H20NO+
Molecular Weight266.36 g/mol
Exact Mass266.15
IUPAC Name[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-(3-phenylprop-2-ynyl)azanium
SMILESC[C@H]([NH2+]CC#Cc1ccccc1)[C@@H](O)c1ccccc1
InChIInChI=1S/C18H19NO/c1-15(18(20)17-12-6-3-7-13-17)19-14-8-11-16-9-4-2-5-10-16/h2-7,9-10,12-13,15,18-20H,14H2,1H3/p+1/t15-,18+/m0/s1
InChIKeyGCQXUEHPSYDAAL-MAUKXSAKSA-O
XLogP1.72
TPSA36.84 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-(3-phenylprop-2-ynyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4-dimethylpent-2-ynyl-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium
CID 7384532
[(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
3-(3-phenylprop-2-ynylsulfanyl)butan-2-ol
CID 103520071
4-methylpent-1-ynylbenzene
CID 12861410
[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-[(4-phenylmethoxyphenyl)methyl]azanium
CID 7390028
(1S,2S,3S)-3-ethyl-2-methyl-1,5-diphenylpent-4-yne-1,3-diol
CID 101126743
1-phenyl-N-(3-phenylprop-2-ynyl)propan-1-amine
CID 55060425
(1S,2R)-2-amino-1-phenylpropan-1-ol
CID 26934

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-(3-phenylprop-2-ynyl)azanium?
The IUPAC name of [(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-(3-phenylprop-2-ynyl)azanium (CID 2228846) is [(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-(3-phenylprop-2-ynyl)azanium.
What is the SMILES notation for [(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-(3-phenylprop-2-ynyl)azanium?
The canonical SMILES for [(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-(3-phenylprop-2-ynyl)azanium is C[C@H]([NH2+]CC#Cc1ccccc1)[C@@H](O)c1ccccc1.
What is the InChIKey of [(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-(3-phenylprop-2-ynyl)azanium?
The InChIKey is GCQXUEHPSYDAAL-MAUKXSAKSA-O. The full InChI is InChI=1S/C18H19NO/c1-15(18(20)17-12-6-3-7-13-17)19-14-8-11-16-9-4-2-5-10-16/h2-7,9-10,12-13,15,18-20H,14H2,1H3/p+1/t15-,18+/m0/s1.
What are the key properties of [(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-(3-phenylprop-2-ynyl)azanium?
[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-(3-phenylprop-2-ynyl)azanium has a molecular weight of 266.36 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 [(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-(3-phenylprop-2-ynyl)azanium is sourced from PubChem (CID 2228846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).