2-[cyclopropylmethyl(thiophen-3-ylmethyl)amino]butan-1-ol

C13H21NOS — CID 46990204

IUPAC2-[cyclopropylmethyl(thiophen-3-ylmethyl)amino]butan-1-ol
SMILESCCC(CO)N(Cc1ccsc1)CC1CC1
InChIInChI=1S/C13H21NOS/c1-2-13(9-15)14(7-11-3-4-11)8-12-5-6-16-10-12/h5-6,10-11,13,15H,2-4,7-9H2,1H3
InChIKeyYFDFROJBQUUQJH-UHFFFAOYSA-N
MW239.38 g/mol
LogP2.73
Rot. Bonds7

About 2-[cyclopropylmethyl(thiophen-3-ylmethyl)amino]butan-1-ol

2-[cyclopropylmethyl(thiophen-3-ylmethyl)amino]butan-1-ol (PubChem CID 46990204) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 2-[cyclopropylmethyl(thiophen-3-ylmethyl)amino]butan-1-ol.

Molecular Properties

Compound Name2-[cyclopropylmethyl(thiophen-3-ylmethyl)amino]butan-1-ol
PubChem CID46990204
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name2-[cyclopropylmethyl(thiophen-3-ylmethyl)amino]butan-1-ol
SMILESCCC(CO)N(Cc1ccsc1)CC1CC1
InChIInChI=1S/C13H21NOS/c1-2-13(9-15)14(7-11-3-4-11)8-12-5-6-16-10-12/h5-6,10-11,13,15H,2-4,7-9H2,1H3
InChIKeyYFDFROJBQUUQJH-UHFFFAOYSA-N
XLogP2.73
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl(thiophen-3-ylmethyl)amino]butan-1-ol?
The IUPAC name of 2-[cyclopropylmethyl(thiophen-3-ylmethyl)amino]butan-1-ol (CID 46990204) is 2-[cyclopropylmethyl(thiophen-3-ylmethyl)amino]butan-1-ol.
What is the SMILES notation for 2-[cyclopropylmethyl(thiophen-3-ylmethyl)amino]butan-1-ol?
The canonical SMILES for 2-[cyclopropylmethyl(thiophen-3-ylmethyl)amino]butan-1-ol is CCC(CO)N(Cc1ccsc1)CC1CC1.
What is the InChIKey of 2-[cyclopropylmethyl(thiophen-3-ylmethyl)amino]butan-1-ol?
The InChIKey is YFDFROJBQUUQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-2-13(9-15)14(7-11-3-4-11)8-12-5-6-16-10-12/h5-6,10-11,13,15H,2-4,7-9H2,1H3.
What are the key properties of 2-[cyclopropylmethyl(thiophen-3-ylmethyl)amino]butan-1-ol?
2-[cyclopropylmethyl(thiophen-3-ylmethyl)amino]butan-1-ol has a molecular weight of 239.38 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl(thiophen-3-ylmethyl)amino]butan-1-ol is sourced from PubChem (CID 46990204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).