1-(2-propan-2-yloxyethoxy)-3-(thiophen-2-ylmethylamino)propan-2-ol

C13H23NO3S — CID 60633221

IUPAC1-(2-propan-2-yloxyethoxy)-3-(thiophen-2-ylmethylamino)propan-2-ol
SMILESCC(C)OCCOCC(O)CNCc1cccs1
InChIInChI=1S/C13H23NO3S/c1-11(2)17-6-5-16-10-12(15)8-14-9-13-4-3-7-18-13/h3-4,7,11-12,14-15H,5-6,8-10H2,1-2H3
InChIKeyWZXVQCNAUMJYLG-UHFFFAOYSA-N
MW273.40 g/mol
LogP1.64
Rot. Bonds10

About 1-(2-propan-2-yloxyethoxy)-3-(thiophen-2-ylmethylamino)propan-2-ol

1-(2-propan-2-yloxyethoxy)-3-(thiophen-2-ylmethylamino)propan-2-ol (PubChem CID 60633221) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 1-(2-propan-2-yloxyethoxy)-3-(thiophen-2-ylmethylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2-propan-2-yloxyethoxy)-3-(thiophen-2-ylmethylamino)propan-2-ol
PubChem CID60633221
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name1-(2-propan-2-yloxyethoxy)-3-(thiophen-2-ylmethylamino)propan-2-ol
SMILESCC(C)OCCOCC(O)CNCc1cccs1
InChIInChI=1S/C13H23NO3S/c1-11(2)17-6-5-16-10-12(15)8-14-9-13-4-3-7-18-13/h3-4,7,11-12,14-15H,5-6,8-10H2,1-2H3
InChIKeyWZXVQCNAUMJYLG-UHFFFAOYSA-N
XLogP1.64
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1-methoxypropan-2-yloxy)-3-(thiophen-2-ylmethylamino)propan-2-ol
CID 106989341
(2R)-1-(3-propan-2-yloxypropylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 2119639
1-[(5-bromothiophen-2-yl)methylamino]-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 60743812
1-[(4-bromothiophen-2-yl)methylamino]-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 60970520
2-[[[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]amino]methyl]phenol
CID 114331941
2-N-methyl-2-N-(2-propan-2-yloxyethyl)-1-N-(thiophen-2-ylmethyl)propane-1,2-diamine
CID 81068790
1-[(4-methylphenyl)methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 60632328
2-(2-methylpropoxy)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 62567464
1-[(4,5-dimethylthiophen-2-yl)methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 65243670
methyl 3-hydroxy-4-(thiophen-2-ylmethylamino)butanoate
CID 115123322
1-(2-propan-2-yloxyethoxy)-3-(2-pyridin-4-ylethylamino)propan-2-ol
CID 60908753
1-[(3-methoxyphenyl)methylamino]-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 60632107

Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-yloxyethoxy)-3-(thiophen-2-ylmethylamino)propan-2-ol?
The IUPAC name of 1-(2-propan-2-yloxyethoxy)-3-(thiophen-2-ylmethylamino)propan-2-ol (CID 60633221) is 1-(2-propan-2-yloxyethoxy)-3-(thiophen-2-ylmethylamino)propan-2-ol.
What is the SMILES notation for 1-(2-propan-2-yloxyethoxy)-3-(thiophen-2-ylmethylamino)propan-2-ol?
The canonical SMILES for 1-(2-propan-2-yloxyethoxy)-3-(thiophen-2-ylmethylamino)propan-2-ol is CC(C)OCCOCC(O)CNCc1cccs1.
What is the InChIKey of 1-(2-propan-2-yloxyethoxy)-3-(thiophen-2-ylmethylamino)propan-2-ol?
The InChIKey is WZXVQCNAUMJYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-11(2)17-6-5-16-10-12(15)8-14-9-13-4-3-7-18-13/h3-4,7,11-12,14-15H,5-6,8-10H2,1-2H3.
What are the key properties of 1-(2-propan-2-yloxyethoxy)-3-(thiophen-2-ylmethylamino)propan-2-ol?
1-(2-propan-2-yloxyethoxy)-3-(thiophen-2-ylmethylamino)propan-2-ol has a molecular weight of 273.40 g/mol, XLogP of 1.64, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-yloxyethoxy)-3-(thiophen-2-ylmethylamino)propan-2-ol is sourced from PubChem (CID 60633221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).