2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]butanenitrile

C12H18N2S — CID 115253986

IUPAC2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]butanenitrile
SMILESCCC(C#N)CN(C)Cc1sccc1C
InChIInChI=1S/C12H18N2S/c1-4-11(7-13)8-14(3)9-12-10(2)5-6-15-12/h5-6,11H,4,8-9H2,1-3H3
InChIKeyZDOHVFCEQRCYKN-UHFFFAOYSA-N
MW222.36 g/mol
LogP3.04
Rot. Bonds5

About 2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]butanenitrile

2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]butanenitrile (PubChem CID 115253986) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is 2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]butanenitrile.

Molecular Properties

Compound Name2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]butanenitrile
PubChem CID115253986
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]butanenitrile
SMILESCCC(C#N)CN(C)Cc1sccc1C
InChIInChI=1S/C12H18N2S/c1-4-11(7-13)8-14(3)9-12-10(2)5-6-15-12/h5-6,11H,4,8-9H2,1-3H3
InChIKeyZDOHVFCEQRCYKN-UHFFFAOYSA-N
XLogP3.04
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanenitrile
CID 115130337
2-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]butanenitrile
CID 115253887
2-methyl-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanenitrile
CID 115129522
2-[[(4-fluorophenyl)methyl-methylamino]methyl]butanenitrile
CID 115253889
N,N'-dimethyl-N'-[(3-methylthiophen-2-yl)methyl]-2-propan-2-ylpropane-1,3-diamine
CID 115252887
3-methyl-2-[[methyl-[2-(3-methylthiophen-2-yl)ethyl]amino]methyl]butanenitrile
CID 115254717
1-N-methyl-1-N-[(3-methylthiophen-2-yl)methyl]butane-1,3-diamine
CID 115199472
N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-piperazin-1-ylpropan-1-amine
CID 115255751
3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-1-ol
CID 115216990
2-[methyl-[2-(3-methylthiophen-2-yl)ethyl]amino]propanenitrile
CID 115130607
1-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-3-(4-methylphenoxy)propan-2-ol
CID 78800592
methyl-[2-(3-methylthiophen-2-yl)ethyl]cyanamide
CID 117043598

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]butanenitrile?
The IUPAC name of 2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]butanenitrile (CID 115253986) is 2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]butanenitrile.
What is the SMILES notation for 2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]butanenitrile?
The canonical SMILES for 2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]butanenitrile is CCC(C#N)CN(C)Cc1sccc1C.
What is the InChIKey of 2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]butanenitrile?
The InChIKey is ZDOHVFCEQRCYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-4-11(7-13)8-14(3)9-12-10(2)5-6-15-12/h5-6,11H,4,8-9H2,1-3H3.
What are the key properties of 2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]butanenitrile?
2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]butanenitrile has a molecular weight of 222.36 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]butanenitrile is sourced from PubChem (CID 115253986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).