1-(2-ethylhexoxy)-3-(2-thiophen-2-ylethylamino)propan-2-ol

C17H31NO2S — CID 60899325

IUPAC1-(2-ethylhexoxy)-3-(2-thiophen-2-ylethylamino)propan-2-ol
SMILESCCCCC(CC)COCC(O)CNCCc1cccs1
InChIInChI=1S/C17H31NO2S/c1-3-5-7-15(4-2)13-20-14-16(19)12-18-10-9-17-8-6-11-21-17/h6,8,11,15-16,18-19H,3-5,7,9-10,12-14H2,1-2H3
InChIKeyXGSIAYUFJHVVNS-UHFFFAOYSA-N
MW313.51 g/mol
LogP3.47
Rot. Bonds13

About 1-(2-ethylhexoxy)-3-(2-thiophen-2-ylethylamino)propan-2-ol

1-(2-ethylhexoxy)-3-(2-thiophen-2-ylethylamino)propan-2-ol (PubChem CID 60899325) has the molecular formula C17H31NO2S and a molecular weight of 313.51 g/mol. Its IUPAC name is 1-(2-ethylhexoxy)-3-(2-thiophen-2-ylethylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2-ethylhexoxy)-3-(2-thiophen-2-ylethylamino)propan-2-ol
PubChem CID60899325
Molecular FormulaC17H31NO2S
Molecular Weight313.51 g/mol
Exact Mass313.21
IUPAC Name1-(2-ethylhexoxy)-3-(2-thiophen-2-ylethylamino)propan-2-ol
SMILESCCCCC(CC)COCC(O)CNCCc1cccs1
InChIInChI=1S/C17H31NO2S/c1-3-5-7-15(4-2)13-20-14-16(19)12-18-10-9-17-8-6-11-21-17/h6,8,11,15-16,18-19H,3-5,7,9-10,12-14H2,1-2H3
InChIKeyXGSIAYUFJHVVNS-UHFFFAOYSA-N
XLogP3.47
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-thiophen-2-ylethylamino)butan-2-ol
CID 13476299
1-(2-ethylhexoxy)-3-[(3-methylthiophen-2-yl)methylamino]propan-2-ol
CID 112726283
1-(2-butoxyethylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 61171076
1-[2-(diethylamino)ethylamino]-3-(2-ethylhexoxy)propan-2-ol
CID 60633202
4-[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]butanamide
CID 60909126
2-[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]ethyl carbamate
CID 83209198
1-(2-ethylhexoxy)-3-[2-(2-methylprop-2-enoxy)ethylamino]propan-2-ol
CID 114467652
1-(2-ethylhexoxy)-3-(hex-5-ynylamino)propan-2-ol
CID 106211866
1-[(2-fluorophenyl)methoxy]-3-(2-thiophen-2-ylethylamino)propan-2-ol
CID 60897038
2-ethyl-N-propyl-4-thiophen-2-ylbutan-1-amine
CID 63774829
1-(2-ethylhexoxy)-3-[2-(3-hydroxypropylsulfanyl)ethylamino]propan-2-ol
CID 106310378
1-(3-methylsulfanylpropylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 63966458

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexoxy)-3-(2-thiophen-2-ylethylamino)propan-2-ol?
The IUPAC name of 1-(2-ethylhexoxy)-3-(2-thiophen-2-ylethylamino)propan-2-ol (CID 60899325) is 1-(2-ethylhexoxy)-3-(2-thiophen-2-ylethylamino)propan-2-ol.
What is the SMILES notation for 1-(2-ethylhexoxy)-3-(2-thiophen-2-ylethylamino)propan-2-ol?
The canonical SMILES for 1-(2-ethylhexoxy)-3-(2-thiophen-2-ylethylamino)propan-2-ol is CCCCC(CC)COCC(O)CNCCc1cccs1.
What is the InChIKey of 1-(2-ethylhexoxy)-3-(2-thiophen-2-ylethylamino)propan-2-ol?
The InChIKey is XGSIAYUFJHVVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2S/c1-3-5-7-15(4-2)13-20-14-16(19)12-18-10-9-17-8-6-11-21-17/h6,8,11,15-16,18-19H,3-5,7,9-10,12-14H2,1-2H3.
What are the key properties of 1-(2-ethylhexoxy)-3-(2-thiophen-2-ylethylamino)propan-2-ol?
1-(2-ethylhexoxy)-3-(2-thiophen-2-ylethylamino)propan-2-ol has a molecular weight of 313.51 g/mol, XLogP of 3.47, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexoxy)-3-(2-thiophen-2-ylethylamino)propan-2-ol is sourced from PubChem (CID 60899325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).