3-methyl-2-[[methyl-(5-methylfuran-2-yl)amino]methyl]butanenitrile

C12H18N2O — CID 115254413

IUPAC3-methyl-2-[[methyl-(5-methylfuran-2-yl)amino]methyl]butanenitrile
SMILESCc1ccc(N(C)CC(C#N)C(C)C)o1
InChIInChI=1S/C12H18N2O/c1-9(2)11(7-13)8-14(4)12-6-5-10(3)15-12/h5-6,9,11H,8H2,1-4H3
InChIKeyKNTZZJRYWXBLQJ-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.82
Rot. Bonds4

About 3-methyl-2-[[methyl-(5-methylfuran-2-yl)amino]methyl]butanenitrile

3-methyl-2-[[methyl-(5-methylfuran-2-yl)amino]methyl]butanenitrile (PubChem CID 115254413) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 3-methyl-2-[[methyl-(5-methylfuran-2-yl)amino]methyl]butanenitrile.

Molecular Properties

Compound Name3-methyl-2-[[methyl-(5-methylfuran-2-yl)amino]methyl]butanenitrile
PubChem CID115254413
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name3-methyl-2-[[methyl-(5-methylfuran-2-yl)amino]methyl]butanenitrile
SMILESCc1ccc(N(C)CC(C#N)C(C)C)o1
InChIInChI=1S/C12H18N2O/c1-9(2)11(7-13)8-14(4)12-6-5-10(3)15-12/h5-6,9,11H,8H2,1-4H3
InChIKeyKNTZZJRYWXBLQJ-UHFFFAOYSA-N
XLogP2.82
TPSA40.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-[(N,2,3,4-tetramethylanilino)methyl]butanenitrile
CID 115254418
3-methyl-2-[[methyl(1H-pyrrol-2-yl)amino]methyl]butanenitrile
CID 115254376
3-methyl-2-[[methyl(pyridin-3-yl)amino]methyl]butanenitrile
CID 115254409
3-hydroxy-4-[methyl-(5-methylfuran-2-yl)amino]butanoic acid
CID 115122985
3-methyl-2-[[methyl(pyridin-2-yl)amino]methyl]butanenitrile
CID 115254408
3-methyl-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]butanenitrile
CID 115254538
2-(5-methylfuran-2-yl)propanenitrile
CID 43316778
2-[(2-methoxy-N,4,6-trimethylanilino)methyl]-3-methylbutanenitrile
CID 115254389
2-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]propanenitrile
CID 115130586
2-[[cyclopentyl(methyl)amino]methyl]-3-methylbutanenitrile
CID 115254419
2-[[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]methyl]butanenitrile
CID 115254151
N,2,2-trimethyl-N-(5-methylfuran-2-yl)butane-1,4-diamine
CID 115204362

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[methyl-(5-methylfuran-2-yl)amino]methyl]butanenitrile?
The IUPAC name of 3-methyl-2-[[methyl-(5-methylfuran-2-yl)amino]methyl]butanenitrile (CID 115254413) is 3-methyl-2-[[methyl-(5-methylfuran-2-yl)amino]methyl]butanenitrile.
What is the SMILES notation for 3-methyl-2-[[methyl-(5-methylfuran-2-yl)amino]methyl]butanenitrile?
The canonical SMILES for 3-methyl-2-[[methyl-(5-methylfuran-2-yl)amino]methyl]butanenitrile is Cc1ccc(N(C)CC(C#N)C(C)C)o1.
What is the InChIKey of 3-methyl-2-[[methyl-(5-methylfuran-2-yl)amino]methyl]butanenitrile?
The InChIKey is KNTZZJRYWXBLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-9(2)11(7-13)8-14(4)12-6-5-10(3)15-12/h5-6,9,11H,8H2,1-4H3.
What are the key properties of 3-methyl-2-[[methyl-(5-methylfuran-2-yl)amino]methyl]butanenitrile?
3-methyl-2-[[methyl-(5-methylfuran-2-yl)amino]methyl]butanenitrile has a molecular weight of 206.29 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[methyl-(5-methylfuran-2-yl)amino]methyl]butanenitrile is sourced from PubChem (CID 115254413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).