2-(methylamino)-4-[methyl-(2-methyloxolan-3-yl)amino]-2-phenylbutanenitrile

C17H25N3O — CID 116692652

IUPAC2-(methylamino)-4-[methyl-(2-methyloxolan-3-yl)amino]-2-phenylbutanenitrile
SMILESCNC(C#N)(CCN(C)C1CCOC1C)c1ccccc1
InChIInChI=1S/C17H25N3O/c1-14-16(9-12-21-14)20(3)11-10-17(13-18,19-2)15-7-5-4-6-8-15/h4-8,14,16,19H,9-12H2,1-3H3
InChIKeyALXNZJFGOAPIPA-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.12
Rot. Bonds6

About 2-(methylamino)-4-[methyl-(2-methyloxolan-3-yl)amino]-2-phenylbutanenitrile

2-(methylamino)-4-[methyl-(2-methyloxolan-3-yl)amino]-2-phenylbutanenitrile (PubChem CID 116692652) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-(methylamino)-4-[methyl-(2-methyloxolan-3-yl)amino]-2-phenylbutanenitrile.

Molecular Properties

Compound Name2-(methylamino)-4-[methyl-(2-methyloxolan-3-yl)amino]-2-phenylbutanenitrile
PubChem CID116692652
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name2-(methylamino)-4-[methyl-(2-methyloxolan-3-yl)amino]-2-phenylbutanenitrile
SMILESCNC(C#N)(CCN(C)C1CCOC1C)c1ccccc1
InChIInChI=1S/C17H25N3O/c1-14-16(9-12-21-14)20(3)11-10-17(13-18,19-2)15-7-5-4-6-8-15/h4-8,14,16,19H,9-12H2,1-3H3
InChIKeyALXNZJFGOAPIPA-UHFFFAOYSA-N
XLogP2.12
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(methylamino)-3-[methyl-(2-methyloxolan-3-yl)amino]-2-phenylpropanenitrile
CID 82748972
2-(methylamino)-4-(2-methyloxolan-3-yl)sulfanyl-2-phenylbutanenitrile
CID 107754855
2-(methylamino)-4-(oxan-4-ylmethoxy)-2-phenylbutanenitrile
CID 116692967
2-amino-2-methyl-5-[methyl-(2-methyloxolan-3-yl)amino]pentanenitrile
CID 82748408
2-(methylamino)-4-[methyl(2-methylsulfonylethyl)amino]-2-phenylbutanenitrile
CID 116692636
2-ethyl-5-[methyl-(2-methyloxolan-3-yl)amino]-2-(propylamino)pentanenitrile
CID 106803917
4-(cyclopentylmethoxy)-2-(methylamino)-2-phenylbutanenitrile
CID 116692999
4-(2,4-dimethylpiperidin-1-yl)-2-(methylamino)-2-phenylbutanenitrile
CID 116692553
2-(methylamino)-4-(2-methylpiperidin-1-yl)-2-phenylbutanenitrile
CID 116692306
3-(2-methyloxolan-3-yl)sulfanyl-2-phenyl-2-(propylamino)propanenitrile
CID 107754803
4-(2,3-dimethylpiperidin-1-yl)-2-(methylamino)-2-phenylbutanenitrile
CID 116692549
2-methyl-5-[methyl-(2-methyloxolan-3-yl)amino]-2-(propylamino)pentanenitrile
CID 82749198

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-4-[methyl-(2-methyloxolan-3-yl)amino]-2-phenylbutanenitrile?
The IUPAC name of 2-(methylamino)-4-[methyl-(2-methyloxolan-3-yl)amino]-2-phenylbutanenitrile (CID 116692652) is 2-(methylamino)-4-[methyl-(2-methyloxolan-3-yl)amino]-2-phenylbutanenitrile.
What is the SMILES notation for 2-(methylamino)-4-[methyl-(2-methyloxolan-3-yl)amino]-2-phenylbutanenitrile?
The canonical SMILES for 2-(methylamino)-4-[methyl-(2-methyloxolan-3-yl)amino]-2-phenylbutanenitrile is CNC(C#N)(CCN(C)C1CCOC1C)c1ccccc1.
What is the InChIKey of 2-(methylamino)-4-[methyl-(2-methyloxolan-3-yl)amino]-2-phenylbutanenitrile?
The InChIKey is ALXNZJFGOAPIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-14-16(9-12-21-14)20(3)11-10-17(13-18,19-2)15-7-5-4-6-8-15/h4-8,14,16,19H,9-12H2,1-3H3.
What are the key properties of 2-(methylamino)-4-[methyl-(2-methyloxolan-3-yl)amino]-2-phenylbutanenitrile?
2-(methylamino)-4-[methyl-(2-methyloxolan-3-yl)amino]-2-phenylbutanenitrile has a molecular weight of 287.41 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-4-[methyl-(2-methyloxolan-3-yl)amino]-2-phenylbutanenitrile is sourced from PubChem (CID 116692652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).