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

C11H16N2S — CID 65243776

IUPAC3-[(4,5-dimethylthiophen-2-yl)methylamino]-2-methylpropanenitrile
SMILESCc1cc(CNCC(C)C#N)sc1C
InChIInChI=1S/C11H16N2S/c1-8(5-12)6-13-7-11-4-9(2)10(3)14-11/h4,8,13H,6-7H2,1-3H3
InChIKeyBHMFAFORHUBQDK-UHFFFAOYSA-N
MW208.33 g/mol
LogP2.61
Rot. Bonds4

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

3-[(4,5-dimethylthiophen-2-yl)methylamino]-2-methylpropanenitrile (PubChem CID 65243776) has the molecular formula C11H16N2S and a molecular weight of 208.33 g/mol. Its IUPAC name is 3-[(4,5-dimethylthiophen-2-yl)methylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[(4,5-dimethylthiophen-2-yl)methylamino]-2-methylpropanenitrile
PubChem CID65243776
Molecular FormulaC11H16N2S
Molecular Weight208.33 g/mol
Exact Mass208.10
IUPAC Name3-[(4,5-dimethylthiophen-2-yl)methylamino]-2-methylpropanenitrile
SMILESCc1cc(CNCC(C)C#N)sc1C
InChIInChI=1S/C11H16N2S/c1-8(5-12)6-13-7-11-4-9(2)10(3)14-11/h4,8,13H,6-7H2,1-3H3
InChIKeyBHMFAFORHUBQDK-UHFFFAOYSA-N
XLogP2.61
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylpropan-1-amine
CID 65238696
(2S)-1-[(4,5-dimethylthiophen-2-yl)methylamino]propan-2-ol
CID 106932207
N-[(4,5-dimethylthiophen-2-yl)methyl]-N'-(2-methylpropyl)propane-1,3-diamine
CID 113410494
1-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylheptane-1,6-diamine
CID 65296258
3-[(4,5-dimethylthiophen-2-yl)methylamino]-N'-hydroxy-2-methylpropanimidamide
CID 77061641
N-[(4,5-dimethylthiophen-2-yl)methyl]propan-2-amine
CID 59237373
2-methyl-3-[(3-methylfuran-2-yl)methylamino]propanenitrile
CID 104587012
N-[(4,5-dimethylthiophen-2-yl)methyl]-N'-propan-2-ylbutane-1,4-diamine
CID 65241403
N-[(4,5-dimethylthiophen-2-yl)methyl]-2,2,2-trifluoroethanamine
CID 65238850
3-[(4,5-dimethylthiophen-2-yl)methylamino]pentanenitrile
CID 65243467
N-[(4,5-dimethylthiophen-2-yl)methyl]-1-(5-ethylthiophen-2-yl)methanamine
CID 65246641
N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methylpentan-2-amine
CID 65246415

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethylthiophen-2-yl)methylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[(4,5-dimethylthiophen-2-yl)methylamino]-2-methylpropanenitrile (CID 65243776) is 3-[(4,5-dimethylthiophen-2-yl)methylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[(4,5-dimethylthiophen-2-yl)methylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[(4,5-dimethylthiophen-2-yl)methylamino]-2-methylpropanenitrile is Cc1cc(CNCC(C)C#N)sc1C.
What is the InChIKey of 3-[(4,5-dimethylthiophen-2-yl)methylamino]-2-methylpropanenitrile?
The InChIKey is BHMFAFORHUBQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S/c1-8(5-12)6-13-7-11-4-9(2)10(3)14-11/h4,8,13H,6-7H2,1-3H3.
What are the key properties of 3-[(4,5-dimethylthiophen-2-yl)methylamino]-2-methylpropanenitrile?
3-[(4,5-dimethylthiophen-2-yl)methylamino]-2-methylpropanenitrile has a molecular weight of 208.33 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethylthiophen-2-yl)methylamino]-2-methylpropanenitrile is sourced from PubChem (CID 65243776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).