3-methyl-3-[(5-methylthiophen-2-yl)methylamino]butan-2-ol

C11H19NOS — CID 115866636

IUPAC3-methyl-3-[(5-methylthiophen-2-yl)methylamino]butan-2-ol
SMILESCc1ccc(CNC(C)(C)C(C)O)s1
InChIInChI=1S/C11H19NOS/c1-8-5-6-10(14-8)7-12-11(3,4)9(2)13/h5-6,9,12-13H,7H2,1-4H3
InChIKeyAEJJSWFQFDZQOR-UHFFFAOYSA-N
MW213.35 g/mol
LogP2.31
Rot. Bonds4

About 3-methyl-3-[(5-methylthiophen-2-yl)methylamino]butan-2-ol

3-methyl-3-[(5-methylthiophen-2-yl)methylamino]butan-2-ol (PubChem CID 115866636) has the molecular formula C11H19NOS and a molecular weight of 213.35 g/mol. Its IUPAC name is 3-methyl-3-[(5-methylthiophen-2-yl)methylamino]butan-2-ol.

Molecular Properties

Compound Name3-methyl-3-[(5-methylthiophen-2-yl)methylamino]butan-2-ol
PubChem CID115866636
Molecular FormulaC11H19NOS
Molecular Weight213.35 g/mol
Exact Mass213.12
IUPAC Name3-methyl-3-[(5-methylthiophen-2-yl)methylamino]butan-2-ol
SMILESCc1ccc(CNC(C)(C)C(C)O)s1
InChIInChI=1S/C11H19NOS/c1-8-5-6-10(14-8)7-12-11(3,4)9(2)13/h5-6,9,12-13H,7H2,1-4H3
InChIKeyAEJJSWFQFDZQOR-UHFFFAOYSA-N
XLogP2.31
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[(5-methylthiophen-2-yl)methylamino]butan-2-ol?
The IUPAC name of 3-methyl-3-[(5-methylthiophen-2-yl)methylamino]butan-2-ol (CID 115866636) is 3-methyl-3-[(5-methylthiophen-2-yl)methylamino]butan-2-ol.
What is the SMILES notation for 3-methyl-3-[(5-methylthiophen-2-yl)methylamino]butan-2-ol?
The canonical SMILES for 3-methyl-3-[(5-methylthiophen-2-yl)methylamino]butan-2-ol is Cc1ccc(CNC(C)(C)C(C)O)s1.
What is the InChIKey of 3-methyl-3-[(5-methylthiophen-2-yl)methylamino]butan-2-ol?
The InChIKey is AEJJSWFQFDZQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NOS/c1-8-5-6-10(14-8)7-12-11(3,4)9(2)13/h5-6,9,12-13H,7H2,1-4H3.
What are the key properties of 3-methyl-3-[(5-methylthiophen-2-yl)methylamino]butan-2-ol?
3-methyl-3-[(5-methylthiophen-2-yl)methylamino]butan-2-ol has a molecular weight of 213.35 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[(5-methylthiophen-2-yl)methylamino]butan-2-ol is sourced from PubChem (CID 115866636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).