2-[(2-amino-1-thiophen-3-ylbutyl)-methylamino]propan-1-ol

C12H22N2OS — CID 104551255

IUPAC2-[(2-amino-1-thiophen-3-ylbutyl)-methylamino]propan-1-ol
SMILESCCC(N)C(c1ccsc1)N(C)C(C)CO
InChIInChI=1S/C12H22N2OS/c1-4-11(13)12(10-5-6-16-8-10)14(3)9(2)7-15/h5-6,8-9,11-12,15H,4,7,13H2,1-3H3
InChIKeyDCQBMHJIDPDHGZ-UHFFFAOYSA-N
MW242.39 g/mol
LogP1.84
Rot. Bonds6

About 2-[(2-amino-1-thiophen-3-ylbutyl)-methylamino]propan-1-ol

2-[(2-amino-1-thiophen-3-ylbutyl)-methylamino]propan-1-ol (PubChem CID 104551255) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is 2-[(2-amino-1-thiophen-3-ylbutyl)-methylamino]propan-1-ol.

Molecular Properties

Compound Name2-[(2-amino-1-thiophen-3-ylbutyl)-methylamino]propan-1-ol
PubChem CID104551255
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name2-[(2-amino-1-thiophen-3-ylbutyl)-methylamino]propan-1-ol
SMILESCCC(N)C(c1ccsc1)N(C)C(C)CO
InChIInChI=1S/C12H22N2OS/c1-4-11(13)12(10-5-6-16-8-10)14(3)9(2)7-15/h5-6,8-9,11-12,15H,4,7,13H2,1-3H3
InChIKeyDCQBMHJIDPDHGZ-UHFFFAOYSA-N
XLogP1.84
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-1-thiophen-3-ylbutyl)-methylamino]propan-1-ol?
The IUPAC name of 2-[(2-amino-1-thiophen-3-ylbutyl)-methylamino]propan-1-ol (CID 104551255) is 2-[(2-amino-1-thiophen-3-ylbutyl)-methylamino]propan-1-ol.
What is the SMILES notation for 2-[(2-amino-1-thiophen-3-ylbutyl)-methylamino]propan-1-ol?
The canonical SMILES for 2-[(2-amino-1-thiophen-3-ylbutyl)-methylamino]propan-1-ol is CCC(N)C(c1ccsc1)N(C)C(C)CO.
What is the InChIKey of 2-[(2-amino-1-thiophen-3-ylbutyl)-methylamino]propan-1-ol?
The InChIKey is DCQBMHJIDPDHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-4-11(13)12(10-5-6-16-8-10)14(3)9(2)7-15/h5-6,8-9,11-12,15H,4,7,13H2,1-3H3.
What are the key properties of 2-[(2-amino-1-thiophen-3-ylbutyl)-methylamino]propan-1-ol?
2-[(2-amino-1-thiophen-3-ylbutyl)-methylamino]propan-1-ol has a molecular weight of 242.39 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-1-thiophen-3-ylbutyl)-methylamino]propan-1-ol is sourced from PubChem (CID 104551255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).