2-(methylamino)-4-(oxan-4-ylmethoxy)-2-phenylbutanenitrile

C17H24N2O2 — CID 116692967

IUPAC2-(methylamino)-4-(oxan-4-ylmethoxy)-2-phenylbutanenitrile
SMILESCNC(C#N)(CCOCC1CCOCC1)c1ccccc1
InChIInChI=1S/C17H24N2O2/c1-19-17(14-18,16-5-3-2-4-6-16)9-12-21-13-15-7-10-20-11-8-15/h2-6,15,19H,7-13H2,1H3
InChIKeyXEMLNXQFHDTGEF-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.46
Rot. Bonds7

About 2-(methylamino)-4-(oxan-4-ylmethoxy)-2-phenylbutanenitrile

2-(methylamino)-4-(oxan-4-ylmethoxy)-2-phenylbutanenitrile (PubChem CID 116692967) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-(methylamino)-4-(oxan-4-ylmethoxy)-2-phenylbutanenitrile.

Molecular Properties

Compound Name2-(methylamino)-4-(oxan-4-ylmethoxy)-2-phenylbutanenitrile
PubChem CID116692967
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name2-(methylamino)-4-(oxan-4-ylmethoxy)-2-phenylbutanenitrile
SMILESCNC(C#N)(CCOCC1CCOCC1)c1ccccc1
InChIInChI=1S/C17H24N2O2/c1-19-17(14-18,16-5-3-2-4-6-16)9-12-21-13-15-7-10-20-11-8-15/h2-6,15,19H,7-13H2,1H3
InChIKeyXEMLNXQFHDTGEF-UHFFFAOYSA-N
XLogP2.46
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(cyclopentylmethoxy)-2-(methylamino)-2-phenylbutanenitrile
CID 116692999
4-butoxy-2-(methylamino)-2-phenylbutanenitrile
CID 116692934
4-(2-butoxyethoxy)-2-(methylamino)-2-phenylbutanenitrile
CID 116692809
2-(methylamino)-4-[methyl-(2-methyloxolan-3-yl)amino]-2-phenylbutanenitrile
CID 116692652
3-(3-methoxy-3-methylbutoxy)-2-(methylamino)-2-phenylpropanenitrile
CID 106666625
2-(methylamino)-4-(2-methyloxolan-3-yl)sulfanyl-2-phenylbutanenitrile
CID 107754855
2-(ethylamino)-4-(oxan-4-ylsulfanyl)-2-phenylbutanenitrile
CID 116693325
4-(2,4-dimethylpiperidin-1-yl)-2-(methylamino)-2-phenylbutanenitrile
CID 116692553
3-[3-(2-methoxyethoxy)propoxy]-2-(methylamino)-2-phenylpropanenitrile
CID 103404528
N-benzyl-2-(oxan-4-ylmethoxy)ethanamine
CID 62585148
2-(methylamino)-4-(2-methylpiperidin-1-yl)-2-phenylbutanenitrile
CID 116692306
2-(methylamino)-3-[methyl-(2-methyloxolan-3-yl)amino]-2-phenylpropanenitrile
CID 82748972

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-4-(oxan-4-ylmethoxy)-2-phenylbutanenitrile?
The IUPAC name of 2-(methylamino)-4-(oxan-4-ylmethoxy)-2-phenylbutanenitrile (CID 116692967) is 2-(methylamino)-4-(oxan-4-ylmethoxy)-2-phenylbutanenitrile.
What is the SMILES notation for 2-(methylamino)-4-(oxan-4-ylmethoxy)-2-phenylbutanenitrile?
The canonical SMILES for 2-(methylamino)-4-(oxan-4-ylmethoxy)-2-phenylbutanenitrile is CNC(C#N)(CCOCC1CCOCC1)c1ccccc1.
What is the InChIKey of 2-(methylamino)-4-(oxan-4-ylmethoxy)-2-phenylbutanenitrile?
The InChIKey is XEMLNXQFHDTGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-19-17(14-18,16-5-3-2-4-6-16)9-12-21-13-15-7-10-20-11-8-15/h2-6,15,19H,7-13H2,1H3.
What are the key properties of 2-(methylamino)-4-(oxan-4-ylmethoxy)-2-phenylbutanenitrile?
2-(methylamino)-4-(oxan-4-ylmethoxy)-2-phenylbutanenitrile has a molecular weight of 288.39 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-4-(oxan-4-ylmethoxy)-2-phenylbutanenitrile is sourced from PubChem (CID 116692967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).