1-(4-phenylphenoxy)-3-(prop-2-ynylamino)propan-2-ol

C18H19NO2 — CID 4779843

IUPAC1-(4-phenylphenoxy)-3-(prop-2-ynylamino)propan-2-ol
SMILESC#CCNCC(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
InChIKeyOJTAUEDXRDZJQP-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.32
Rot. Bonds7

About 1-(4-phenylphenoxy)-3-(prop-2-ynylamino)propan-2-ol

1-(4-phenylphenoxy)-3-(prop-2-ynylamino)propan-2-ol (PubChem CID 4779843) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-(4-phenylphenoxy)-3-(prop-2-ynylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-phenylphenoxy)-3-(prop-2-ynylamino)propan-2-ol
PubChem CID4779843
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name1-(4-phenylphenoxy)-3-(prop-2-ynylamino)propan-2-ol
SMILESC#CCNCC(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
InChIKeyOJTAUEDXRDZJQP-UHFFFAOYSA-N
XLogP2.32
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(2S)-1-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-3-(4-phenylphenoxy)propan-2-ol
CID 2485160
(2R)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-phenoxypropan-2-ol
CID 7037801
methyl 2-[4-[2-hydroxy-3-(prop-2-ynylamino)propoxy]phenyl]acetate
CID 73333119
[(2R)-2-hydroxy-3-(4-phenylphenoxy)propyl]-prop-2-ynylazanium
CID 2560126
1-(butan-2-ylamino)-3-(4-phenylphenoxy)propan-2-ol
CID 44785149
[(2S)-2-hydroxy-3-(4-phenylphenoxy)propyl]-trimethylazanium
CID 51859248
(2R)-1-bromo-3-(4-phenylphenoxy)propan-2-ol
CID 101048888
(2S)-1-(4-phenylphenoxy)-3-(pyridin-2-ylamino)propan-2-ol
CID 51567729
(2R)-1-phenoxy-3-(propan-2-ylamino)propan-2-ol
CID 843464
(2R)-1-[[3-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]-2,2-dimethylpropyl]amino]-3-phenoxypropan-2-ol
CID 40580003
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol
CID 41066855
(2R)-1-(2,2-dimethoxyethylamino)-3-phenoxypropan-2-ol
CID 2421328

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylphenoxy)-3-(prop-2-ynylamino)propan-2-ol?
The IUPAC name of 1-(4-phenylphenoxy)-3-(prop-2-ynylamino)propan-2-ol (CID 4779843) is 1-(4-phenylphenoxy)-3-(prop-2-ynylamino)propan-2-ol.
What is the SMILES notation for 1-(4-phenylphenoxy)-3-(prop-2-ynylamino)propan-2-ol?
The canonical SMILES for 1-(4-phenylphenoxy)-3-(prop-2-ynylamino)propan-2-ol is C#CCNCC(O)COc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-(4-phenylphenoxy)-3-(prop-2-ynylamino)propan-2-ol?
The InChIKey is OJTAUEDXRDZJQP-UHFFFAOYSA-N. 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.
What are the key properties of 1-(4-phenylphenoxy)-3-(prop-2-ynylamino)propan-2-ol?
1-(4-phenylphenoxy)-3-(prop-2-ynylamino)propan-2-ol has a molecular weight of 281.36 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylphenoxy)-3-(prop-2-ynylamino)propan-2-ol is sourced from PubChem (CID 4779843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).