3-[cyclobutyl-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]amino]propan-1-ol

C15H21NO2S — CID 102869757

IUPAC3-[cyclobutyl-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]amino]propan-1-ol
SMILESOCC#Cc1ccsc1CN(CCCO)C1CCC1
InChIInChI=1S/C15H21NO2S/c17-9-2-4-13-7-11-19-15(13)12-16(8-3-10-18)14-5-1-6-14/h7,11,14,17-18H,1,3,5-6,8-10,12H2
InChIKeyYBOOKEKRTMBHSO-UHFFFAOYSA-N
MW279.40 g/mol
LogP1.83
Rot. Bonds6

About 3-[cyclobutyl-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]amino]propan-1-ol

3-[cyclobutyl-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]amino]propan-1-ol (PubChem CID 102869757) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 3-[cyclobutyl-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[cyclobutyl-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]amino]propan-1-ol
PubChem CID102869757
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name3-[cyclobutyl-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]amino]propan-1-ol
SMILESOCC#Cc1ccsc1CN(CCCO)C1CCC1
InChIInChI=1S/C15H21NO2S/c17-9-2-4-13-7-11-19-15(13)12-16(8-3-10-18)14-5-1-6-14/h7,11,14,17-18H,1,3,5-6,8-10,12H2
InChIKeyYBOOKEKRTMBHSO-UHFFFAOYSA-N
XLogP1.83
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclobutyl-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]amino]propan-1-ol?
The IUPAC name of 3-[cyclobutyl-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]amino]propan-1-ol (CID 102869757) is 3-[cyclobutyl-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]amino]propan-1-ol.
What is the SMILES notation for 3-[cyclobutyl-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]amino]propan-1-ol?
The canonical SMILES for 3-[cyclobutyl-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]amino]propan-1-ol is OCC#Cc1ccsc1CN(CCCO)C1CCC1.
What is the InChIKey of 3-[cyclobutyl-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]amino]propan-1-ol?
The InChIKey is YBOOKEKRTMBHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c17-9-2-4-13-7-11-19-15(13)12-16(8-3-10-18)14-5-1-6-14/h7,11,14,17-18H,1,3,5-6,8-10,12H2.
What are the key properties of 3-[cyclobutyl-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]amino]propan-1-ol?
3-[cyclobutyl-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]amino]propan-1-ol has a molecular weight of 279.40 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclobutyl-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]amino]propan-1-ol is sourced from PubChem (CID 102869757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).