1-(3-ethynyl-N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol

C16H23NO2 — CID 110932796

IUPAC1-(3-ethynyl-N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
SMILESC#Cc1cccc(N(C)CC(O)COC(C)(C)C)c1
InChIInChI=1S/C16H23NO2/c1-6-13-8-7-9-14(10-13)17(5)11-15(18)12-19-16(2,3)4/h1,7-10,15,18H,11-12H2,2-5H3
InChIKeyOXRIEYLSHNGSPI-UHFFFAOYSA-N
MW261.36 g/mol
LogP2.28
Rot. Bonds5

About 1-(3-ethynyl-N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol

1-(3-ethynyl-N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (PubChem CID 110932796) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 1-(3-ethynyl-N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.

Molecular Properties

Compound Name1-(3-ethynyl-N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
PubChem CID110932796
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name1-(3-ethynyl-N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
SMILESC#Cc1cccc(N(C)CC(O)COC(C)(C)C)c1
InChIInChI=1S/C16H23NO2/c1-6-13-8-7-9-14(10-13)17(5)11-15(18)12-19-16(2,3)4/h1,7-10,15,18H,11-12H2,2-5H3
InChIKeyOXRIEYLSHNGSPI-UHFFFAOYSA-N
XLogP2.28
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-amino-2-hydroxypropyl)-methylamino]benzonitrile
CID 62970802
methyl 4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-methylamino]benzoate
CID 3744499
(2S)-1-[4-[(2R)-2-hydroxy-3-(N-methylanilino)propoxy]phenoxy]-3-(N-methylanilino)propan-2-ol
CID 1232760
(2S)-1-(N-methylanilino)-3-phenoxypropan-2-ol
CID 10934135
1-(N,3-dimethylanilino)-3-(2-methylpropoxy)propan-2-ol
CID 3680061
1-[(2-methylpropan-2-yl)oxy]-3-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propan-2-ol
CID 110898600
1-[(2-methylpropan-2-yl)oxy]-3-[methyl(1-thiophen-2-ylethyl)amino]propan-2-ol
CID 110882281
1-[2-(4-fluorophenyl)ethyl-methylamino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 110903446
N-(3-ethynylphenyl)-2-[(2-hydroxy-3-phenoxypropyl)-methylamino]acetamide
CID 110898643
2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzonitrile
CID 55152425
1-(2-butoxyethoxy)-3-(3-ethynylanilino)propan-2-ol
CID 60902499
1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 110892578

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethynyl-N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The IUPAC name of 1-(3-ethynyl-N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (CID 110932796) is 1-(3-ethynyl-N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.
What is the SMILES notation for 1-(3-ethynyl-N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The canonical SMILES for 1-(3-ethynyl-N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is C#Cc1cccc(N(C)CC(O)COC(C)(C)C)c1.
What is the InChIKey of 1-(3-ethynyl-N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The InChIKey is OXRIEYLSHNGSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-6-13-8-7-9-14(10-13)17(5)11-15(18)12-19-16(2,3)4/h1,7-10,15,18H,11-12H2,2-5H3.
What are the key properties of 1-(3-ethynyl-N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
1-(3-ethynyl-N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol has a molecular weight of 261.36 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethynyl-N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is sourced from PubChem (CID 110932796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).