[(2R)-2-hydroxy-3-(4-phenylphenoxy)propyl]-prop-2-ynylazanium

C18H20NO2+ — CID 2560126

IUPAC[(2R)-2-hydroxy-3-(4-phenylphenoxy)propyl]-prop-2-ynylazanium
SMILESC#CC[NH2+]C[C@@H](O)COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H19NO2/c1-2-12-19-13-17(20)14-21-18-10-8-16(9-11-18)15-6-4-3-5-7-15/h1,3-11,17,19-20H,12-14H2/p+1/t17-/m1/s1
InChIKeyOJTAUEDXRDZJQP-QGZVFWFLSA-O
MW282.36 g/mol
LogP1.29
Rot. Bonds7

About [(2R)-2-hydroxy-3-(4-phenylphenoxy)propyl]-prop-2-ynylazanium

[(2R)-2-hydroxy-3-(4-phenylphenoxy)propyl]-prop-2-ynylazanium (PubChem CID 2560126) has the molecular formula C18H20NO2+ and a molecular weight of 282.36 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-(4-phenylphenoxy)propyl]-prop-2-ynylazanium.

Molecular Properties

Compound Name[(2R)-2-hydroxy-3-(4-phenylphenoxy)propyl]-prop-2-ynylazanium
PubChem CID2560126
Molecular FormulaC18H20NO2+
Molecular Weight282.36 g/mol
Exact Mass282.15
IUPAC Name[(2R)-2-hydroxy-3-(4-phenylphenoxy)propyl]-prop-2-ynylazanium
SMILESC#CC[NH2+]C[C@@H](O)COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H19NO2/c1-2-12-19-13-17(20)14-21-18-10-8-16(9-11-18)15-6-4-3-5-7-15/h1,3-11,17,19-20H,12-14H2/p+1/t17-/m1/s1
InChIKeyOJTAUEDXRDZJQP-QGZVFWFLSA-O
XLogP1.29
TPSA46.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-phenylphenoxy)-3-(prop-2-ynylamino)propan-2-ol
CID 4779843
(2R)-1-bromo-3-(4-phenylphenoxy)propan-2-ol
CID 101048888
[(2S)-2-hydroxy-3-(4-phenylphenoxy)propyl]-trimethylazanium
CID 51859248
3-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]-4-phenylanilino)phenoxy]propane-1,2-diol
CID 58892567
[2-hydroxy-3-(4-phenylphenoxy)propyl] carbamate
CID 165353807
(2R)-1-(4-phenylphenoxy)-3-(1,1,2,2-tetrafluoroethoxy)propan-2-ol
CID 101048885
1-(butan-2-ylamino)-3-(4-phenylphenoxy)propan-2-ol
CID 44785149
3-phenoxypropane-1,2-diol
CID 158587241
3-phenoxypropane-1,2-diol
CID 10857
3-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenoxy]propane-1,2-diol
CID 59739341
1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 2938679
(4-chlorophenyl)methyl-[(2R)-2-hydroxy-3-phenoxypropyl]azanium
CID 2077749

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-(4-phenylphenoxy)propyl]-prop-2-ynylazanium?
The IUPAC name of [(2R)-2-hydroxy-3-(4-phenylphenoxy)propyl]-prop-2-ynylazanium (CID 2560126) is [(2R)-2-hydroxy-3-(4-phenylphenoxy)propyl]-prop-2-ynylazanium.
What is the SMILES notation for [(2R)-2-hydroxy-3-(4-phenylphenoxy)propyl]-prop-2-ynylazanium?
The canonical SMILES for [(2R)-2-hydroxy-3-(4-phenylphenoxy)propyl]-prop-2-ynylazanium is C#CC[NH2+]C[C@@H](O)COc1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(2R)-2-hydroxy-3-(4-phenylphenoxy)propyl]-prop-2-ynylazanium?
The InChIKey is OJTAUEDXRDZJQP-QGZVFWFLSA-O. The full InChI is InChI=1S/C18H19NO2/c1-2-12-19-13-17(20)14-21-18-10-8-16(9-11-18)15-6-4-3-5-7-15/h1,3-11,17,19-20H,12-14H2/p+1/t17-/m1/s1.
What are the key properties of [(2R)-2-hydroxy-3-(4-phenylphenoxy)propyl]-prop-2-ynylazanium?
[(2R)-2-hydroxy-3-(4-phenylphenoxy)propyl]-prop-2-ynylazanium has a molecular weight of 282.36 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-3-(4-phenylphenoxy)propyl]-prop-2-ynylazanium is sourced from PubChem (CID 2560126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).