2,2-dimethyl-5-[(5-methylthiophen-2-yl)methylamino]pentanenitrile

C13H20N2S — CID 65254097

IUPAC2,2-dimethyl-5-[(5-methylthiophen-2-yl)methylamino]pentanenitrile
SMILESCc1ccc(CNCCCC(C)(C)C#N)s1
InChIInChI=1S/C13H20N2S/c1-11-5-6-12(16-11)9-15-8-4-7-13(2,3)10-14/h5-6,15H,4,7-9H2,1-3H3
InChIKeyIQMBUQLCTCWYNR-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.48
Rot. Bonds6

About 2,2-dimethyl-5-[(5-methylthiophen-2-yl)methylamino]pentanenitrile

2,2-dimethyl-5-[(5-methylthiophen-2-yl)methylamino]pentanenitrile (PubChem CID 65254097) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(5-methylthiophen-2-yl)methylamino]pentanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-5-[(5-methylthiophen-2-yl)methylamino]pentanenitrile
PubChem CID65254097
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name2,2-dimethyl-5-[(5-methylthiophen-2-yl)methylamino]pentanenitrile
SMILESCc1ccc(CNCCCC(C)(C)C#N)s1
InChIInChI=1S/C13H20N2S/c1-11-5-6-12(16-11)9-15-8-4-7-13(2,3)10-14/h5-6,15H,4,7-9H2,1-3H3
InChIKeyIQMBUQLCTCWYNR-UHFFFAOYSA-N
XLogP3.48
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(5-methylthiophen-2-yl)methylamino]pentanenitrile?
The IUPAC name of 2,2-dimethyl-5-[(5-methylthiophen-2-yl)methylamino]pentanenitrile (CID 65254097) is 2,2-dimethyl-5-[(5-methylthiophen-2-yl)methylamino]pentanenitrile.
What is the SMILES notation for 2,2-dimethyl-5-[(5-methylthiophen-2-yl)methylamino]pentanenitrile?
The canonical SMILES for 2,2-dimethyl-5-[(5-methylthiophen-2-yl)methylamino]pentanenitrile is Cc1ccc(CNCCCC(C)(C)C#N)s1.
What is the InChIKey of 2,2-dimethyl-5-[(5-methylthiophen-2-yl)methylamino]pentanenitrile?
The InChIKey is IQMBUQLCTCWYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-11-5-6-12(16-11)9-15-8-4-7-13(2,3)10-14/h5-6,15H,4,7-9H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-[(5-methylthiophen-2-yl)methylamino]pentanenitrile?
2,2-dimethyl-5-[(5-methylthiophen-2-yl)methylamino]pentanenitrile has a molecular weight of 236.38 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(5-methylthiophen-2-yl)methylamino]pentanenitrile is sourced from PubChem (CID 65254097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).