2-(3,3-dimethylbutylamino)-1-thiophen-2-ylethanol

C12H21NOS — CID 115581040

IUPAC2-(3,3-dimethylbutylamino)-1-thiophen-2-ylethanol
SMILESCC(C)(C)CCNCC(O)c1cccs1
InChIInChI=1S/C12H21NOS/c1-12(2,3)6-7-13-9-10(14)11-5-4-8-15-11/h4-5,8,10,13-14H,6-7,9H2,1-3H3
InChIKeyUYXKINNHPKLEPK-UHFFFAOYSA-N
MW227.37 g/mol
LogP2.81
Rot. Bonds5

About 2-(3,3-dimethylbutylamino)-1-thiophen-2-ylethanol

2-(3,3-dimethylbutylamino)-1-thiophen-2-ylethanol (PubChem CID 115581040) has the molecular formula C12H21NOS and a molecular weight of 227.37 g/mol. Its IUPAC name is 2-(3,3-dimethylbutylamino)-1-thiophen-2-ylethanol.

Molecular Properties

Compound Name2-(3,3-dimethylbutylamino)-1-thiophen-2-ylethanol
PubChem CID115581040
Molecular FormulaC12H21NOS
Molecular Weight227.37 g/mol
Exact Mass227.13
IUPAC Name2-(3,3-dimethylbutylamino)-1-thiophen-2-ylethanol
SMILESCC(C)(C)CCNCC(O)c1cccs1
InChIInChI=1S/C12H21NOS/c1-12(2,3)6-7-13-9-10(14)11-5-4-8-15-11/h4-5,8,10,13-14H,6-7,9H2,1-3H3
InChIKeyUYXKINNHPKLEPK-UHFFFAOYSA-N
XLogP2.81
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.37
LogP ≤ 52.81
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

(1R)-2-(propylamino)-1-thiophen-2-ylethanol
CID 39237770
2-(methylamino)-1-thiophen-2-ylethanol
CID 22498745
2-(2-ethylbutylamino)-1-thiophen-2-ylethanol
CID 115756931
N-tert-butyl-2-[(2-hydroxy-2-thiophen-2-ylethyl)amino]acetamide
CID 113293230
2-[(2-methylpropan-2-yl)oxyamino]-1-thiophen-2-ylethanol
CID 82724870
N-[2-[(2-hydroxy-2-thiophen-2-ylethyl)amino]ethyl]methanesulfonamide
CID 60909200
tert-butyl N-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]carbamate
CID 12071428
3-[(2-hydroxy-2-thiophen-2-ylethyl)amino]propane-1,2-diol
CID 66175713
3,3-dimethyl-N-[(1S)-1-thiophen-2-ylethyl]butan-1-amine
CID 81398667
2-[(4-ethylphenyl)methylamino]-1-thiophen-2-ylethanol
CID 113239709
2-ethyl-2-[[(2-hydroxy-2-thiophen-2-ylethyl)amino]methyl]butan-1-ol
CID 114164876
3,3-dimethyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)butan-1-amine
CID 119160582

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutylamino)-1-thiophen-2-ylethanol?
The IUPAC name of 2-(3,3-dimethylbutylamino)-1-thiophen-2-ylethanol (CID 115581040) is 2-(3,3-dimethylbutylamino)-1-thiophen-2-ylethanol.
What is the SMILES notation for 2-(3,3-dimethylbutylamino)-1-thiophen-2-ylethanol?
The canonical SMILES for 2-(3,3-dimethylbutylamino)-1-thiophen-2-ylethanol is CC(C)(C)CCNCC(O)c1cccs1.
What is the InChIKey of 2-(3,3-dimethylbutylamino)-1-thiophen-2-ylethanol?
The InChIKey is UYXKINNHPKLEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NOS/c1-12(2,3)6-7-13-9-10(14)11-5-4-8-15-11/h4-5,8,10,13-14H,6-7,9H2,1-3H3.
What are the key properties of 2-(3,3-dimethylbutylamino)-1-thiophen-2-ylethanol?
2-(3,3-dimethylbutylamino)-1-thiophen-2-ylethanol has a molecular weight of 227.37 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutylamino)-1-thiophen-2-ylethanol is sourced from PubChem (CID 115581040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).