2-benzyl-3-[2-(hydroxymethyl)morpholin-4-yl]-3-oxopropanenitrile

C15H18N2O3 — CID 81203125

IUPAC2-benzyl-3-[2-(hydroxymethyl)morpholin-4-yl]-3-oxopropanenitrile
SMILESN#CC(Cc1ccccc1)C(=O)N1CCOC(CO)C1
InChIInChI=1S/C15H18N2O3/c16-9-13(8-12-4-2-1-3-5-12)15(19)17-6-7-20-14(10-17)11-18/h1-5,13-14,18H,6-8,10-11H2
InChIKeyFXFYKKQMWLMGKL-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.59
Rot. Bonds4

About 2-benzyl-3-[2-(hydroxymethyl)morpholin-4-yl]-3-oxopropanenitrile

2-benzyl-3-[2-(hydroxymethyl)morpholin-4-yl]-3-oxopropanenitrile (PubChem CID 81203125) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-benzyl-3-[2-(hydroxymethyl)morpholin-4-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name2-benzyl-3-[2-(hydroxymethyl)morpholin-4-yl]-3-oxopropanenitrile
PubChem CID81203125
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2-benzyl-3-[2-(hydroxymethyl)morpholin-4-yl]-3-oxopropanenitrile
SMILESN#CC(Cc1ccccc1)C(=O)N1CCOC(CO)C1
InChIInChI=1S/C15H18N2O3/c16-9-13(8-12-4-2-1-3-5-12)15(19)17-6-7-20-14(10-17)11-18/h1-5,13-14,18H,6-8,10-11H2
InChIKeyFXFYKKQMWLMGKL-UHFFFAOYSA-N
XLogP0.59
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-1-[2-(hydroxymethyl)morpholin-4-yl]-3-phenylpropan-1-one
CID 81203805
1-[2-(hydroxymethyl)morpholin-4-yl]-2-phenylmethoxypropan-1-one
CID 81208321
(2R)-2-amino-1-[2-(hydroxymethyl)morpholin-4-yl]-2-phenylethanone
CID 81203556
2-amino-1-[2-(hydroxymethyl)morpholin-4-yl]-2-phenylethanone
CID 81203547
2-benzyl-3-(3-methoxypyrrolidin-1-yl)-3-oxopropanenitrile
CID 103533299
4-(3-phenyl-2-sulfanylpropanoyl)morpholine-2-carbonitrile
CID 107032226
2-benzyl-3-[4-(methoxymethyl)piperidin-1-yl]-3-oxopropanenitrile
CID 63979587
3-morpholin-4-yl-3-oxo-2-(pyridin-3-ylmethyl)propanenitrile
CID 82118256
2-(hydroxymethyl)-N,N-diphenylmorpholine-4-carboxamide
CID 75476548
phenyl 2-(hydroxymethyl)morpholine-4-carboxylate
CID 81218922
2-[4-(2-methylsulfonyl-3-phenylpropanoyl)morpholin-2-yl]acetic acid
CID 119247693
N-[[(2S)-4-[(2R)-2-amino-3-phenylpropanoyl]morpholin-2-yl]methyl]acetamide
CID 124610150

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[2-(hydroxymethyl)morpholin-4-yl]-3-oxopropanenitrile?
The IUPAC name of 2-benzyl-3-[2-(hydroxymethyl)morpholin-4-yl]-3-oxopropanenitrile (CID 81203125) is 2-benzyl-3-[2-(hydroxymethyl)morpholin-4-yl]-3-oxopropanenitrile.
What is the SMILES notation for 2-benzyl-3-[2-(hydroxymethyl)morpholin-4-yl]-3-oxopropanenitrile?
The canonical SMILES for 2-benzyl-3-[2-(hydroxymethyl)morpholin-4-yl]-3-oxopropanenitrile is N#CC(Cc1ccccc1)C(=O)N1CCOC(CO)C1.
What is the InChIKey of 2-benzyl-3-[2-(hydroxymethyl)morpholin-4-yl]-3-oxopropanenitrile?
The InChIKey is FXFYKKQMWLMGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c16-9-13(8-12-4-2-1-3-5-12)15(19)17-6-7-20-14(10-17)11-18/h1-5,13-14,18H,6-8,10-11H2.
What are the key properties of 2-benzyl-3-[2-(hydroxymethyl)morpholin-4-yl]-3-oxopropanenitrile?
2-benzyl-3-[2-(hydroxymethyl)morpholin-4-yl]-3-oxopropanenitrile has a molecular weight of 274.32 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[2-(hydroxymethyl)morpholin-4-yl]-3-oxopropanenitrile is sourced from PubChem (CID 81203125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).