3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]butanenitrile

C14H18N2OS — CID 63223914

IUPAC3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]butanenitrile
SMILESCC(CC#N)N(C)Cc1cc(C#CCCO)cs1
InChIInChI=1S/C14H18N2OS/c1-12(6-7-15)16(2)10-14-9-13(11-18-14)5-3-4-8-17/h9,11-12,17H,4,6,8,10H2,1-2H3
InChIKeyQPPUNYYBMXNBKA-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.22
Rot. Bonds5

About 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]butanenitrile

3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]butanenitrile (PubChem CID 63223914) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]butanenitrile.

Molecular Properties

Compound Name3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]butanenitrile
PubChem CID63223914
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]butanenitrile
SMILESCC(CC#N)N(C)Cc1cc(C#CCCO)cs1
InChIInChI=1S/C14H18N2OS/c1-12(6-7-15)16(2)10-14-9-13(11-18-14)5-3-4-8-17/h9,11-12,17H,4,6,8,10H2,1-2H3
InChIKeyQPPUNYYBMXNBKA-UHFFFAOYSA-N
XLogP2.22
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]butanenitrile?
The IUPAC name of 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]butanenitrile (CID 63223914) is 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]butanenitrile.
What is the SMILES notation for 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]butanenitrile?
The canonical SMILES for 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]butanenitrile is CC(CC#N)N(C)Cc1cc(C#CCCO)cs1.
What is the InChIKey of 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]butanenitrile?
The InChIKey is QPPUNYYBMXNBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-12(6-7-15)16(2)10-14-9-13(11-18-14)5-3-4-8-17/h9,11-12,17H,4,6,8,10H2,1-2H3.
What are the key properties of 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]butanenitrile?
3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]butanenitrile has a molecular weight of 262.38 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]butanenitrile is sourced from PubChem (CID 63223914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).