1-(but-2-ynylamino)-3-(4-methoxyphenoxy)propan-2-ol

C14H19NO3 — CID 113464600

IUPAC1-(but-2-ynylamino)-3-(4-methoxyphenoxy)propan-2-ol
SMILESCC#CCNCC(O)COc1ccc(OC)cc1
InChIInChI=1S/C14H19NO3/c1-3-4-9-15-10-12(16)11-18-14-7-5-13(17-2)6-8-14/h5-8,12,15-16H,9-11H2,1-2H3
InChIKeyNXZYFYRWMPTPKG-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.05
Rot. Bonds7

About 1-(but-2-ynylamino)-3-(4-methoxyphenoxy)propan-2-ol

1-(but-2-ynylamino)-3-(4-methoxyphenoxy)propan-2-ol (PubChem CID 113464600) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-(but-2-ynylamino)-3-(4-methoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(but-2-ynylamino)-3-(4-methoxyphenoxy)propan-2-ol
PubChem CID113464600
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name1-(but-2-ynylamino)-3-(4-methoxyphenoxy)propan-2-ol
SMILESCC#CCNCC(O)COc1ccc(OC)cc1
InChIInChI=1S/C14H19NO3/c1-3-4-9-15-10-12(16)11-18-14-7-5-13(17-2)6-8-14/h5-8,12,15-16H,9-11H2,1-2H3
InChIKeyNXZYFYRWMPTPKG-UHFFFAOYSA-N
XLogP1.05
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methoxyphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 559347
1-(3-bromophenoxy)-3-(but-2-ynylamino)propan-2-ol
CID 113464617
4-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]butan-2-ol
CID 64913738
methyl 2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]acetate
CID 60904602
1-(4-methoxyanilino)-3-(4-methoxyphenoxy)propan-2-ol
CID 16800318
1-(4-methoxyphenoxy)-3-(3,3,3-trifluoropropylamino)propan-2-ol
CID 63227399
1-(4-methoxyphenoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol
CID 115585709
1-[3-(dimethylamino)propylamino]-3-(4-methoxyphenoxy)propan-2-ol
CID 60635246
3-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-2-methylpropane-1,2-diol
CID 66186467
1-[2-(2-hydroxyethoxy)ethylamino]-3-(4-methoxyphenoxy)propan-2-ol
CID 60633049
1-(4-methoxyphenoxy)-3-(pentan-3-ylamino)propan-2-ol
CID 60635112
N-[2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]ethyl]methanesulfonamide
CID 60909902

Frequently Asked Questions

What is the IUPAC name of 1-(but-2-ynylamino)-3-(4-methoxyphenoxy)propan-2-ol?
The IUPAC name of 1-(but-2-ynylamino)-3-(4-methoxyphenoxy)propan-2-ol (CID 113464600) is 1-(but-2-ynylamino)-3-(4-methoxyphenoxy)propan-2-ol.
What is the SMILES notation for 1-(but-2-ynylamino)-3-(4-methoxyphenoxy)propan-2-ol?
The canonical SMILES for 1-(but-2-ynylamino)-3-(4-methoxyphenoxy)propan-2-ol is CC#CCNCC(O)COc1ccc(OC)cc1.
What is the InChIKey of 1-(but-2-ynylamino)-3-(4-methoxyphenoxy)propan-2-ol?
The InChIKey is NXZYFYRWMPTPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-3-4-9-15-10-12(16)11-18-14-7-5-13(17-2)6-8-14/h5-8,12,15-16H,9-11H2,1-2H3.
What are the key properties of 1-(but-2-ynylamino)-3-(4-methoxyphenoxy)propan-2-ol?
1-(but-2-ynylamino)-3-(4-methoxyphenoxy)propan-2-ol has a molecular weight of 249.31 g/mol, XLogP of 1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(but-2-ynylamino)-3-(4-methoxyphenoxy)propan-2-ol is sourced from PubChem (CID 113464600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).