1-hexoxy-3-(1-thiophen-3-ylpropan-2-ylamino)propan-2-ol

C16H29NO2S — CID 61222794

IUPAC1-hexoxy-3-(1-thiophen-3-ylpropan-2-ylamino)propan-2-ol
SMILESCCCCCCOCC(O)CNC(C)Cc1ccsc1
InChIInChI=1S/C16H29NO2S/c1-3-4-5-6-8-19-12-16(18)11-17-14(2)10-15-7-9-20-13-15/h7,9,13-14,16-18H,3-6,8,10-12H2,1-2H3
InChIKeyTVJPTPHRWTUGDY-UHFFFAOYSA-N
MW299.48 g/mol
LogP3.23
Rot. Bonds12

About 1-hexoxy-3-(1-thiophen-3-ylpropan-2-ylamino)propan-2-ol

1-hexoxy-3-(1-thiophen-3-ylpropan-2-ylamino)propan-2-ol (PubChem CID 61222794) has the molecular formula C16H29NO2S and a molecular weight of 299.48 g/mol. Its IUPAC name is 1-hexoxy-3-(1-thiophen-3-ylpropan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-hexoxy-3-(1-thiophen-3-ylpropan-2-ylamino)propan-2-ol
PubChem CID61222794
Molecular FormulaC16H29NO2S
Molecular Weight299.48 g/mol
Exact Mass299.19
IUPAC Name1-hexoxy-3-(1-thiophen-3-ylpropan-2-ylamino)propan-2-ol
SMILESCCCCCCOCC(O)CNC(C)Cc1ccsc1
InChIInChI=1S/C16H29NO2S/c1-3-4-5-6-8-19-12-16(18)11-17-14(2)10-15-7-9-20-13-15/h7,9,13-14,16-18H,3-6,8,10-12H2,1-2H3
InChIKeyTVJPTPHRWTUGDY-UHFFFAOYSA-N
XLogP3.23
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.48
LogP ≤ 53.23
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-(4-methylpentan-2-ylamino)-3-octoxypropan-2-ol
CID 60899891
1-(4-bromophenoxy)-3-(1-thiophen-3-ylpropan-2-ylamino)propan-2-ol
CID 61223351
1-(1-hydroxyethylamino)-3-octadecoxypropan-2-ol
CID 137434475
1-(2-methylphenoxy)-3-(1-thiophen-3-ylpropan-2-ylamino)propan-2-ol
CID 61223540
3-[(3-hexoxy-2-hydroxypropyl)amino]butan-1-ol
CID 83176581
1-(4-methoxybutan-2-ylamino)-3-octoxypropan-2-ol
CID 64603424
1-thiophen-3-yltetradecan-2-ol
CID 105090220
1-hexoxy-3-(1-pyrazol-1-ylpropan-2-ylamino)propan-2-ol
CID 61459658
1-[4-[(2-hydroxy-3-tricosoxypropyl)amino]anilino]-3-tricosoxypropan-2-ol
CID 155231485
N-(1-thiophen-3-ylpropan-2-yl)heptan-2-amine
CID 61473529
2-[(2-hydroxy-3-octoxypropyl)amino]propane-1,3-diol
CID 65314677
6-(1-thiophen-3-ylpropan-2-ylamino)hexan-1-ol
CID 115906776

Frequently Asked Questions

What is the IUPAC name of 1-hexoxy-3-(1-thiophen-3-ylpropan-2-ylamino)propan-2-ol?
The IUPAC name of 1-hexoxy-3-(1-thiophen-3-ylpropan-2-ylamino)propan-2-ol (CID 61222794) is 1-hexoxy-3-(1-thiophen-3-ylpropan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-hexoxy-3-(1-thiophen-3-ylpropan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-hexoxy-3-(1-thiophen-3-ylpropan-2-ylamino)propan-2-ol is CCCCCCOCC(O)CNC(C)Cc1ccsc1.
What is the InChIKey of 1-hexoxy-3-(1-thiophen-3-ylpropan-2-ylamino)propan-2-ol?
The InChIKey is TVJPTPHRWTUGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2S/c1-3-4-5-6-8-19-12-16(18)11-17-14(2)10-15-7-9-20-13-15/h7,9,13-14,16-18H,3-6,8,10-12H2,1-2H3.
What are the key properties of 1-hexoxy-3-(1-thiophen-3-ylpropan-2-ylamino)propan-2-ol?
1-hexoxy-3-(1-thiophen-3-ylpropan-2-ylamino)propan-2-ol has a molecular weight of 299.48 g/mol, XLogP of 3.23, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexoxy-3-(1-thiophen-3-ylpropan-2-ylamino)propan-2-ol is sourced from PubChem (CID 61222794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).