1-(but-3-yn-2-ylamino)-3-(2-ethylhexoxy)propan-2-ol

C15H29NO2 — CID 114416911

IUPAC1-(but-3-yn-2-ylamino)-3-(2-ethylhexoxy)propan-2-ol
SMILESC#CC(C)NCC(O)COCC(CC)CCCC
InChIInChI=1S/C15H29NO2/c1-5-8-9-14(7-3)11-18-12-15(17)10-16-13(4)6-2/h2,13-17H,5,7-12H2,1,3-4H3
InChIKeyCQQNCQSZXYXPDT-UHFFFAOYSA-N
MW255.40 g/mol
LogP2.19
Rot. Bonds11

About 1-(but-3-yn-2-ylamino)-3-(2-ethylhexoxy)propan-2-ol

1-(but-3-yn-2-ylamino)-3-(2-ethylhexoxy)propan-2-ol (PubChem CID 114416911) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is 1-(but-3-yn-2-ylamino)-3-(2-ethylhexoxy)propan-2-ol.

Molecular Properties

Compound Name1-(but-3-yn-2-ylamino)-3-(2-ethylhexoxy)propan-2-ol
PubChem CID114416911
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Name1-(but-3-yn-2-ylamino)-3-(2-ethylhexoxy)propan-2-ol
SMILESC#CC(C)NCC(O)COCC(CC)CCCC
InChIInChI=1S/C15H29NO2/c1-5-8-9-14(7-3)11-18-12-15(17)10-16-13(4)6-2/h2,13-17H,5,7-12H2,1,3-4H3
InChIKeyCQQNCQSZXYXPDT-UHFFFAOYSA-N
XLogP2.19
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethylhexoxy)-3-(3-methylpentan-2-ylamino)propan-2-ol
CID 61463680
2-[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]propanamide
CID 54938909
1-(2-ethylhexoxy)-3-(4-methoxybutan-2-ylamino)propan-2-ol
CID 64604441
2-[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-N-methylpropanamide
CID 61464333
CID 88753128
CID 88753128
1-(2-ethylhexoxy)-3-(hex-5-ynylamino)propan-2-ol
CID 106211866
1-(2-ethylhexoxy)-3-(2-methoxypropylamino)propan-2-ol
CID 102698045
1-(but-3-yn-2-ylamino)-3-(2-ethoxyethoxy)propan-2-ol
CID 114416575
(2R)-3-[(2R)-2-ethylhexoxy]propane-1,2-diol
CID 73416378
1-(2-cyclopropylpropylamino)-3-(2-ethylhexoxy)propan-2-ol
CID 115591833
(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254
(2S)-1-amino-3-[(2S)-2-ethylhexoxy]propan-2-ol
CID 29000840

Frequently Asked Questions

What is the IUPAC name of 1-(but-3-yn-2-ylamino)-3-(2-ethylhexoxy)propan-2-ol?
The IUPAC name of 1-(but-3-yn-2-ylamino)-3-(2-ethylhexoxy)propan-2-ol (CID 114416911) is 1-(but-3-yn-2-ylamino)-3-(2-ethylhexoxy)propan-2-ol.
What is the SMILES notation for 1-(but-3-yn-2-ylamino)-3-(2-ethylhexoxy)propan-2-ol?
The canonical SMILES for 1-(but-3-yn-2-ylamino)-3-(2-ethylhexoxy)propan-2-ol is C#CC(C)NCC(O)COCC(CC)CCCC.
What is the InChIKey of 1-(but-3-yn-2-ylamino)-3-(2-ethylhexoxy)propan-2-ol?
The InChIKey is CQQNCQSZXYXPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2/c1-5-8-9-14(7-3)11-18-12-15(17)10-16-13(4)6-2/h2,13-17H,5,7-12H2,1,3-4H3.
What are the key properties of 1-(but-3-yn-2-ylamino)-3-(2-ethylhexoxy)propan-2-ol?
1-(but-3-yn-2-ylamino)-3-(2-ethylhexoxy)propan-2-ol has a molecular weight of 255.40 g/mol, XLogP of 2.19, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(but-3-yn-2-ylamino)-3-(2-ethylhexoxy)propan-2-ol is sourced from PubChem (CID 114416911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).