4-[2-[butyl(methyl)amino]acetyl]benzonitrile

C14H18N2O — CID 43227818

IUPAC4-[2-[butyl(methyl)amino]acetyl]benzonitrile
SMILESCCCCN(C)CC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C14H18N2O/c1-3-4-9-16(2)11-14(17)13-7-5-12(10-15)6-8-13/h5-8H,3-4,9,11H2,1-2H3
InChIKeyJYDHEKGKDSWFSY-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.47
Rot. Bonds6

About 4-[2-[butyl(methyl)amino]acetyl]benzonitrile

4-[2-[butyl(methyl)amino]acetyl]benzonitrile (PubChem CID 43227818) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 4-[2-[butyl(methyl)amino]acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[butyl(methyl)amino]acetyl]benzonitrile
PubChem CID43227818
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name4-[2-[butyl(methyl)amino]acetyl]benzonitrile
SMILESCCCCN(C)CC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C14H18N2O/c1-3-4-9-16(2)11-14(17)13-7-5-12(10-15)6-8-13/h5-8H,3-4,9,11H2,1-2H3
InChIKeyJYDHEKGKDSWFSY-UHFFFAOYSA-N
XLogP2.47
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[benzyl(methyl)amino]acetyl]benzonitrile
CID 60679544
2-[[2-(4-cyanophenyl)-2-oxoethyl]-methylamino]-N-ethylacetamide
CID 62035144
4-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]acetyl]benzonitrile
CID 62030522
4-[2-[methyl(4-methylpentan-2-yl)amino]acetyl]benzonitrile
CID 54999693
4-[2-(N-methylanilino)acetyl]benzonitrile
CID 43227448
4-[2-[furan-3-ylmethyl(methyl)amino]acetyl]benzonitrile
CID 62034806
4-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]benzonitrile
CID 62035950
4-[2-[methyl(thiophen-3-ylmethyl)amino]acetyl]benzonitrile
CID 62051809
1-(4-hydroxyphenyl)-2-[methyl(propyl)amino]ethanone
CID 43795614
4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile
CID 143092432
4-[2-[piperidin-4-yl(propyl)amino]acetyl]benzonitrile
CID 62029927
2-[[2-(4-cyanophenyl)-2-oxoethyl]-methylamino]-N-(2-methoxyethyl)acetamide
CID 62037442

Frequently Asked Questions

What is the IUPAC name of 4-[2-[butyl(methyl)amino]acetyl]benzonitrile?
The IUPAC name of 4-[2-[butyl(methyl)amino]acetyl]benzonitrile (CID 43227818) is 4-[2-[butyl(methyl)amino]acetyl]benzonitrile.
What is the SMILES notation for 4-[2-[butyl(methyl)amino]acetyl]benzonitrile?
The canonical SMILES for 4-[2-[butyl(methyl)amino]acetyl]benzonitrile is CCCCN(C)CC(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-[butyl(methyl)amino]acetyl]benzonitrile?
The InChIKey is JYDHEKGKDSWFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-3-4-9-16(2)11-14(17)13-7-5-12(10-15)6-8-13/h5-8H,3-4,9,11H2,1-2H3.
What are the key properties of 4-[2-[butyl(methyl)amino]acetyl]benzonitrile?
4-[2-[butyl(methyl)amino]acetyl]benzonitrile has a molecular weight of 230.31 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[butyl(methyl)amino]acetyl]benzonitrile is sourced from PubChem (CID 43227818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).