4-[(2,5-dimethylthiophen-3-yl)methylamino]butan-2-ol

C11H19NOS — CID 64911526

IUPAC4-[(2,5-dimethylthiophen-3-yl)methylamino]butan-2-ol
SMILESCc1cc(CNCCC(C)O)c(C)s1
InChIInChI=1S/C11H19NOS/c1-8(13)4-5-12-7-11-6-9(2)14-10(11)3/h6,8,12-13H,4-5,7H2,1-3H3
InChIKeyYQBDXKWULGDSPM-UHFFFAOYSA-N
MW213.35 g/mol
LogP2.23
Rot. Bonds5

About 4-[(2,5-dimethylthiophen-3-yl)methylamino]butan-2-ol

4-[(2,5-dimethylthiophen-3-yl)methylamino]butan-2-ol (PubChem CID 64911526) has the molecular formula C11H19NOS and a molecular weight of 213.35 g/mol. Its IUPAC name is 4-[(2,5-dimethylthiophen-3-yl)methylamino]butan-2-ol.

Molecular Properties

Compound Name4-[(2,5-dimethylthiophen-3-yl)methylamino]butan-2-ol
PubChem CID64911526
Molecular FormulaC11H19NOS
Molecular Weight213.35 g/mol
Exact Mass213.12
IUPAC Name4-[(2,5-dimethylthiophen-3-yl)methylamino]butan-2-ol
SMILESCc1cc(CNCCC(C)O)c(C)s1
InChIInChI=1S/C11H19NOS/c1-8(13)4-5-12-7-11-6-9(2)14-10(11)3/h6,8,12-13H,4-5,7H2,1-3H3
InChIKeyYQBDXKWULGDSPM-UHFFFAOYSA-N
XLogP2.23
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(2,5-dimethylthiophen-3-yl)methylamino]propane-1,2-diol
CID 66177586
(2R)-4-[(5-methylthiophen-2-yl)methylamino]butan-2-ol
CID 96500046
4-[(2,5-dimethylfuran-3-yl)methylamino]butan-2-ol
CID 115876404
3-[(2,5-dimethylthiophen-3-yl)methylamino]-4-methylpentan-1-ol
CID 103766012
4-[(2-chloro-4-methylphenyl)methylamino]butan-2-ol
CID 106862742
N-[(2,5-dimethylthiophen-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 103765794
N-[(2,5-dimethylthiophen-3-yl)methyl]-2-(2-methylphenyl)ethanamine
CID 79763664
N-[(2,5-dimethylthiophen-3-yl)methyl]-2-phenylpropan-1-amine
CID 54977569
N-[(2,5-dimethylthiophen-3-yl)methyl]-2-piperidin-1-ylethanamine
CID 54976929
N-[(2,5-dimethylthiophen-3-yl)methyl]-2-phenoxyethanamine
CID 55013040
N-[(2,5-dimethylthiophen-3-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 54977715
2-(2,4-dichlorophenyl)-N-[(2,5-dimethylthiophen-3-yl)methyl]ethanamine
CID 63422918

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylthiophen-3-yl)methylamino]butan-2-ol?
The IUPAC name of 4-[(2,5-dimethylthiophen-3-yl)methylamino]butan-2-ol (CID 64911526) is 4-[(2,5-dimethylthiophen-3-yl)methylamino]butan-2-ol.
What is the SMILES notation for 4-[(2,5-dimethylthiophen-3-yl)methylamino]butan-2-ol?
The canonical SMILES for 4-[(2,5-dimethylthiophen-3-yl)methylamino]butan-2-ol is Cc1cc(CNCCC(C)O)c(C)s1.
What is the InChIKey of 4-[(2,5-dimethylthiophen-3-yl)methylamino]butan-2-ol?
The InChIKey is YQBDXKWULGDSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NOS/c1-8(13)4-5-12-7-11-6-9(2)14-10(11)3/h6,8,12-13H,4-5,7H2,1-3H3.
What are the key properties of 4-[(2,5-dimethylthiophen-3-yl)methylamino]butan-2-ol?
4-[(2,5-dimethylthiophen-3-yl)methylamino]butan-2-ol has a molecular weight of 213.35 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylthiophen-3-yl)methylamino]butan-2-ol is sourced from PubChem (CID 64911526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).