1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-propan-2-yloxypropan-2-ol

C15H27NO3S — CID 24713398

IUPAC1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-propan-2-yloxypropan-2-ol
SMILESCOCCCN(Cc1cccs1)CC(O)COC(C)C
InChIInChI=1S/C15H27NO3S/c1-13(2)19-12-14(17)10-16(7-5-8-18-3)11-15-6-4-9-20-15/h4,6,9,13-14,17H,5,7-8,10-12H2,1-3H3
InChIKeyOTSJDDYRYWTPBI-UHFFFAOYSA-N
MW301.45 g/mol
LogP2.37
Rot. Bonds11

About 1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-propan-2-yloxypropan-2-ol

1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-propan-2-yloxypropan-2-ol (PubChem CID 24713398) has the molecular formula C15H27NO3S and a molecular weight of 301.45 g/mol. Its IUPAC name is 1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-propan-2-yloxypropan-2-ol
PubChem CID24713398
Molecular FormulaC15H27NO3S
Molecular Weight301.45 g/mol
Exact Mass301.17
IUPAC Name1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-propan-2-yloxypropan-2-ol
SMILESCOCCCN(Cc1cccs1)CC(O)COC(C)C
InChIInChI=1S/C15H27NO3S/c1-13(2)19-12-14(17)10-16(7-5-8-18-3)11-15-6-4-9-20-15/h4,6,9,13-14,17H,5,7-8,10-12H2,1-3H3
InChIKeyOTSJDDYRYWTPBI-UHFFFAOYSA-N
XLogP2.37
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-propan-2-yloxypropan-2-ol?
The IUPAC name of 1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-propan-2-yloxypropan-2-ol (CID 24713398) is 1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-propan-2-yloxypropan-2-ol.
What is the SMILES notation for 1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-propan-2-yloxypropan-2-ol?
The canonical SMILES for 1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-propan-2-yloxypropan-2-ol is COCCCN(Cc1cccs1)CC(O)COC(C)C.
What is the InChIKey of 1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-propan-2-yloxypropan-2-ol?
The InChIKey is OTSJDDYRYWTPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3S/c1-13(2)19-12-14(17)10-16(7-5-8-18-3)11-15-6-4-9-20-15/h4,6,9,13-14,17H,5,7-8,10-12H2,1-3H3.
What are the key properties of 1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-propan-2-yloxypropan-2-ol?
1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-propan-2-yloxypropan-2-ol has a molecular weight of 301.45 g/mol, XLogP of 2.37, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 24713398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).