3-[[2-amino-1-(3-methylthiophen-2-yl)butyl]-cyclobutylamino]propan-1-ol

C16H28N2OS — CID 102859881

IUPAC3-[[2-amino-1-(3-methylthiophen-2-yl)butyl]-cyclobutylamino]propan-1-ol
SMILESCCC(N)C(c1sccc1C)N(CCCO)C1CCC1
InChIInChI=1S/C16H28N2OS/c1-3-14(17)15(16-12(2)8-11-20-16)18(9-5-10-19)13-6-4-7-13/h8,11,13-15,19H,3-7,9-10,17H2,1-2H3
InChIKeyNAYSNCRCVVKELD-UHFFFAOYSA-N
MW296.48 g/mol
LogP3.07
Rot. Bonds8

About 3-[[2-amino-1-(3-methylthiophen-2-yl)butyl]-cyclobutylamino]propan-1-ol

3-[[2-amino-1-(3-methylthiophen-2-yl)butyl]-cyclobutylamino]propan-1-ol (PubChem CID 102859881) has the molecular formula C16H28N2OS and a molecular weight of 296.48 g/mol. Its IUPAC name is 3-[[2-amino-1-(3-methylthiophen-2-yl)butyl]-cyclobutylamino]propan-1-ol.

Molecular Properties

Compound Name3-[[2-amino-1-(3-methylthiophen-2-yl)butyl]-cyclobutylamino]propan-1-ol
PubChem CID102859881
Molecular FormulaC16H28N2OS
Molecular Weight296.48 g/mol
Exact Mass296.19
IUPAC Name3-[[2-amino-1-(3-methylthiophen-2-yl)butyl]-cyclobutylamino]propan-1-ol
SMILESCCC(N)C(c1sccc1C)N(CCCO)C1CCC1
InChIInChI=1S/C16H28N2OS/c1-3-14(17)15(16-12(2)8-11-20-16)18(9-5-10-19)13-6-4-7-13/h8,11,13-15,19H,3-7,9-10,17H2,1-2H3
InChIKeyNAYSNCRCVVKELD-UHFFFAOYSA-N
XLogP3.07
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-1-(3-methylthiophen-2-yl)butyl]-cyclobutylamino]propan-1-ol?
The IUPAC name of 3-[[2-amino-1-(3-methylthiophen-2-yl)butyl]-cyclobutylamino]propan-1-ol (CID 102859881) is 3-[[2-amino-1-(3-methylthiophen-2-yl)butyl]-cyclobutylamino]propan-1-ol.
What is the SMILES notation for 3-[[2-amino-1-(3-methylthiophen-2-yl)butyl]-cyclobutylamino]propan-1-ol?
The canonical SMILES for 3-[[2-amino-1-(3-methylthiophen-2-yl)butyl]-cyclobutylamino]propan-1-ol is CCC(N)C(c1sccc1C)N(CCCO)C1CCC1.
What is the InChIKey of 3-[[2-amino-1-(3-methylthiophen-2-yl)butyl]-cyclobutylamino]propan-1-ol?
The InChIKey is NAYSNCRCVVKELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2OS/c1-3-14(17)15(16-12(2)8-11-20-16)18(9-5-10-19)13-6-4-7-13/h8,11,13-15,19H,3-7,9-10,17H2,1-2H3.
What are the key properties of 3-[[2-amino-1-(3-methylthiophen-2-yl)butyl]-cyclobutylamino]propan-1-ol?
3-[[2-amino-1-(3-methylthiophen-2-yl)butyl]-cyclobutylamino]propan-1-ol has a molecular weight of 296.48 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-1-(3-methylthiophen-2-yl)butyl]-cyclobutylamino]propan-1-ol is sourced from PubChem (CID 102859881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).