1-(2-butoxyethoxy)-3-(3-ethynylanilino)propan-2-ol

C17H25NO3 — CID 60902499

IUPAC1-(2-butoxyethoxy)-3-(3-ethynylanilino)propan-2-ol
SMILESC#Cc1cccc(NCC(O)COCCOCCCC)c1
InChIInChI=1S/C17H25NO3/c1-3-5-9-20-10-11-21-14-17(19)13-18-16-8-6-7-15(4-2)12-16/h2,6-8,12,17-19H,3,5,9-11,13-14H2,1H3
InChIKeyHCYIYONUCWQOGH-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.27
Rot. Bonds11

About 1-(2-butoxyethoxy)-3-(3-ethynylanilino)propan-2-ol

1-(2-butoxyethoxy)-3-(3-ethynylanilino)propan-2-ol (PubChem CID 60902499) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-(2-butoxyethoxy)-3-(3-ethynylanilino)propan-2-ol.

Molecular Properties

Compound Name1-(2-butoxyethoxy)-3-(3-ethynylanilino)propan-2-ol
PubChem CID60902499
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name1-(2-butoxyethoxy)-3-(3-ethynylanilino)propan-2-ol
SMILESC#Cc1cccc(NCC(O)COCCOCCCC)c1
InChIInChI=1S/C17H25NO3/c1-3-5-9-20-10-11-21-14-17(19)13-18-16-8-6-7-15(4-2)12-16/h2,6-8,12,17-19H,3,5,9-11,13-14H2,1H3
InChIKeyHCYIYONUCWQOGH-UHFFFAOYSA-N
XLogP2.27
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.27
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-(2-butoxyethoxy)-3-(3-iodoanilino)propan-2-ol
CID 60900613
1-(2-butoxyethoxy)-3-(3,5-dimethylanilino)propan-2-ol
CID 60901639
1-chloro-3-(3-ethynylanilino)propan-2-ol
CID 168636271
1-(2-butoxyethoxy)-3-(2,3-dichloroanilino)propan-2-ol
CID 60899614
1-[4-[(2-hydroxy-3-tricosoxypropyl)amino]anilino]-3-tricosoxypropan-2-ol
CID 155231485
1-butoxy-3-[2-[(3-butoxy-2-hydroxypropyl)amino]anilino]propan-2-ol
CID 155231393
1-(4-bromo-3-methylanilino)-3-butoxypropan-2-ol
CID 107262463
1-(3-bromoanilino)-3-(2-ethoxyethoxy)propan-2-ol
CID 60898341
1-(2-ethoxyethoxy)-3-(3-fluoroanilino)propan-2-ol
CID 60897562
3-ethynyl-N-pentylaniline
CID 28564079
1-(3-ethylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60900514
N-dodecyl-3-ethynylaniline
CID 63488242

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyethoxy)-3-(3-ethynylanilino)propan-2-ol?
The IUPAC name of 1-(2-butoxyethoxy)-3-(3-ethynylanilino)propan-2-ol (CID 60902499) is 1-(2-butoxyethoxy)-3-(3-ethynylanilino)propan-2-ol.
What is the SMILES notation for 1-(2-butoxyethoxy)-3-(3-ethynylanilino)propan-2-ol?
The canonical SMILES for 1-(2-butoxyethoxy)-3-(3-ethynylanilino)propan-2-ol is C#Cc1cccc(NCC(O)COCCOCCCC)c1.
What is the InChIKey of 1-(2-butoxyethoxy)-3-(3-ethynylanilino)propan-2-ol?
The InChIKey is HCYIYONUCWQOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-3-5-9-20-10-11-21-14-17(19)13-18-16-8-6-7-15(4-2)12-16/h2,6-8,12,17-19H,3,5,9-11,13-14H2,1H3.
What are the key properties of 1-(2-butoxyethoxy)-3-(3-ethynylanilino)propan-2-ol?
1-(2-butoxyethoxy)-3-(3-ethynylanilino)propan-2-ol has a molecular weight of 291.39 g/mol, XLogP of 2.27, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethoxy)-3-(3-ethynylanilino)propan-2-ol is sourced from PubChem (CID 60902499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).