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

C14H22N2S — CID 115254717

IUPAC3-methyl-2-[[methyl-[2-(3-methylthiophen-2-yl)ethyl]amino]methyl]butanenitrile
SMILESCc1ccsc1CCN(C)CC(C#N)C(C)C
InChIInChI=1S/C14H22N2S/c1-11(2)13(9-15)10-16(4)7-5-14-12(3)6-8-17-14/h6,8,11,13H,5,7,10H2,1-4H3
InChIKeySDALZJGGIONDNS-UHFFFAOYSA-N
MW250.41 g/mol
LogP3.33
Rot. Bonds6

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

3-methyl-2-[[methyl-[2-(3-methylthiophen-2-yl)ethyl]amino]methyl]butanenitrile (PubChem CID 115254717) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 3-methyl-2-[[methyl-[2-(3-methylthiophen-2-yl)ethyl]amino]methyl]butanenitrile.

Molecular Properties

Compound Name3-methyl-2-[[methyl-[2-(3-methylthiophen-2-yl)ethyl]amino]methyl]butanenitrile
PubChem CID115254717
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name3-methyl-2-[[methyl-[2-(3-methylthiophen-2-yl)ethyl]amino]methyl]butanenitrile
SMILESCc1ccsc1CCN(C)CC(C#N)C(C)C
InChIInChI=1S/C14H22N2S/c1-11(2)13(9-15)10-16(4)7-5-14-12(3)6-8-17-14/h6,8,11,13H,5,7,10H2,1-4H3
InChIKeySDALZJGGIONDNS-UHFFFAOYSA-N
XLogP3.33
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[methyl-[2-(3-methylthiophen-2-yl)ethyl]amino]propanenitrile
CID 115130607
methyl-[2-(3-methylthiophen-2-yl)ethyl]cyanamide
CID 117043598
3-[methyl-[2-(3-methylthiophen-2-yl)ethyl]amino]propane-1,2-diol
CID 115122472
2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanenitrile
CID 115130337
N'-methyl-N'-[2-(3-methylthiophen-2-yl)ethyl]butane-1,4-diamine
CID 115201578
2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]butanenitrile
CID 115253986
2-[[2-(4-methoxyphenyl)ethyl-methylamino]methyl]-3-methylbutanenitrile
CID 115254684
2-[[2-(2-fluorophenyl)ethyl-methylamino]methyl]-3-methylbutanenitrile
CID 115254701
1-N-methyl-1-N-[(3-methylthiophen-2-yl)methyl]butane-1,3-diamine
CID 115199472
2-methyl-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanenitrile
CID 115129522
3-methyl-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]butanenitrile
CID 115254538
2-[[(4-fluoro-3-methylphenyl)methyl-methylamino]methyl]-3-methylbutanenitrile
CID 115254547

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[methyl-[2-(3-methylthiophen-2-yl)ethyl]amino]methyl]butanenitrile?
The IUPAC name of 3-methyl-2-[[methyl-[2-(3-methylthiophen-2-yl)ethyl]amino]methyl]butanenitrile (CID 115254717) is 3-methyl-2-[[methyl-[2-(3-methylthiophen-2-yl)ethyl]amino]methyl]butanenitrile.
What is the SMILES notation for 3-methyl-2-[[methyl-[2-(3-methylthiophen-2-yl)ethyl]amino]methyl]butanenitrile?
The canonical SMILES for 3-methyl-2-[[methyl-[2-(3-methylthiophen-2-yl)ethyl]amino]methyl]butanenitrile is Cc1ccsc1CCN(C)CC(C#N)C(C)C.
What is the InChIKey of 3-methyl-2-[[methyl-[2-(3-methylthiophen-2-yl)ethyl]amino]methyl]butanenitrile?
The InChIKey is SDALZJGGIONDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-11(2)13(9-15)10-16(4)7-5-14-12(3)6-8-17-14/h6,8,11,13H,5,7,10H2,1-4H3.
What are the key properties of 3-methyl-2-[[methyl-[2-(3-methylthiophen-2-yl)ethyl]amino]methyl]butanenitrile?
3-methyl-2-[[methyl-[2-(3-methylthiophen-2-yl)ethyl]amino]methyl]butanenitrile has a molecular weight of 250.41 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[methyl-[2-(3-methylthiophen-2-yl)ethyl]amino]methyl]butanenitrile is sourced from PubChem (CID 115254717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).