(1R,3R)-3-[(5-methyl-2-pyridinyl)methylamino]-1-thiophen-2-ylbutan-1-ol

C15H20N2OS — CID 97329293

IUPAC(1R,3R)-3-[(5-methyl-2-pyridinyl)methylamino]-1-thiophen-2-ylbutan-1-ol
SMILESCc1ccc(CN[C@H](C)C[C@@H](O)c2cccs2)nc1
InChIInChI=1S/C15H20N2OS/c1-11-5-6-13(17-9-11)10-16-12(2)8-14(18)15-4-3-7-19-15/h3-7,9,12,14,16,18H,8,10H2,1-2H3/t12-,14-/m1/s1
InChIKeyRBXCZEIAPAHFIQ-TZMCWYRMSA-N
MW276.41 g/mol
LogP3.05
Rot. Bonds6

About (1R,3R)-3-[(5-methyl-2-pyridinyl)methylamino]-1-thiophen-2-ylbutan-1-ol

(1R,3R)-3-[(5-methyl-2-pyridinyl)methylamino]-1-thiophen-2-ylbutan-1-ol (PubChem CID 97329293) has the molecular formula C15H20N2OS and a molecular weight of 276.41 g/mol. Its IUPAC name is (1R,3R)-3-[(5-methyl-2-pyridinyl)methylamino]-1-thiophen-2-ylbutan-1-ol.

Molecular Properties

Compound Name(1R,3R)-3-[(5-methyl-2-pyridinyl)methylamino]-1-thiophen-2-ylbutan-1-ol
PubChem CID97329293
Molecular FormulaC15H20N2OS
Molecular Weight276.41 g/mol
Exact Mass276.13
IUPAC Name(1R,3R)-3-[(5-methyl-2-pyridinyl)methylamino]-1-thiophen-2-ylbutan-1-ol
SMILESCc1ccc(CN[C@H](C)C[C@@H](O)c2cccs2)nc1
InChIInChI=1S/C15H20N2OS/c1-11-5-6-13(17-9-11)10-16-12(2)8-14(18)15-4-3-7-19-15/h3-7,9,12,14,16,18H,8,10H2,1-2H3/t12-,14-/m1/s1
InChIKeyRBXCZEIAPAHFIQ-TZMCWYRMSA-N
XLogP3.05
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,3R)-3-[(5-methyl-2-pyridinyl)methylamino]-1-thiophen-2-ylbutan-1-ol?
The IUPAC name of (1R,3R)-3-[(5-methyl-2-pyridinyl)methylamino]-1-thiophen-2-ylbutan-1-ol (CID 97329293) is (1R,3R)-3-[(5-methyl-2-pyridinyl)methylamino]-1-thiophen-2-ylbutan-1-ol.
What is the SMILES notation for (1R,3R)-3-[(5-methyl-2-pyridinyl)methylamino]-1-thiophen-2-ylbutan-1-ol?
The canonical SMILES for (1R,3R)-3-[(5-methyl-2-pyridinyl)methylamino]-1-thiophen-2-ylbutan-1-ol is Cc1ccc(CN[C@H](C)C[C@@H](O)c2cccs2)nc1.
What is the InChIKey of (1R,3R)-3-[(5-methyl-2-pyridinyl)methylamino]-1-thiophen-2-ylbutan-1-ol?
The InChIKey is RBXCZEIAPAHFIQ-TZMCWYRMSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-11-5-6-13(17-9-11)10-16-12(2)8-14(18)15-4-3-7-19-15/h3-7,9,12,14,16,18H,8,10H2,1-2H3/t12-,14-/m1/s1.
What are the key properties of (1R,3R)-3-[(5-methyl-2-pyridinyl)methylamino]-1-thiophen-2-ylbutan-1-ol?
(1R,3R)-3-[(5-methyl-2-pyridinyl)methylamino]-1-thiophen-2-ylbutan-1-ol has a molecular weight of 276.41 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-3-[(5-methyl-2-pyridinyl)methylamino]-1-thiophen-2-ylbutan-1-ol is sourced from PubChem (CID 97329293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).