4-[2-[cyclopropyl(3-methylbutyl)amino]acetyl]benzonitrile

C17H22N2O — CID 78974112

IUPAC4-[2-[cyclopropyl(3-methylbutyl)amino]acetyl]benzonitrile
SMILESCC(C)CCN(CC(=O)c1ccc(C#N)cc1)C1CC1
InChIInChI=1S/C17H22N2O/c1-13(2)9-10-19(16-7-8-16)12-17(20)15-5-3-14(11-18)4-6-15/h3-6,13,16H,7-10,12H2,1-2H3
InChIKeyWNVFCFQSZPARCK-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.25
Rot. Bonds7

About 4-[2-[cyclopropyl(3-methylbutyl)amino]acetyl]benzonitrile

4-[2-[cyclopropyl(3-methylbutyl)amino]acetyl]benzonitrile (PubChem CID 78974112) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 4-[2-[cyclopropyl(3-methylbutyl)amino]acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[cyclopropyl(3-methylbutyl)amino]acetyl]benzonitrile
PubChem CID78974112
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name4-[2-[cyclopropyl(3-methylbutyl)amino]acetyl]benzonitrile
SMILESCC(C)CCN(CC(=O)c1ccc(C#N)cc1)C1CC1
InChIInChI=1S/C17H22N2O/c1-13(2)9-10-19(16-7-8-16)12-17(20)15-5-3-14(11-18)4-6-15/h3-6,13,16H,7-10,12H2,1-2H3
InChIKeyWNVFCFQSZPARCK-UHFFFAOYSA-N
XLogP3.25
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[piperidin-4-yl(propyl)amino]acetyl]benzonitrile
CID 62029927
2-[cyclopropyl(3-methylbutyl)amino]-1-(3-fluorophenyl)ethanone
CID 78974150
2-(4-cyanophenyl)-N-cyclopropyl-N-(3-methylbutyl)acetamide
CID 78990662
2-[cyclopropyl(2-methylpropyl)amino]-1-(4-methylphenyl)ethanone
CID 55001981
4-[[cyclopentyl(3-methylbutyl)amino]methyl]benzonitrile
CID 78983163
4-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]acetyl]benzonitrile
CID 62036459
2-[cyclopropyl(2-hydroxyethyl)amino]-1-(4-propan-2-ylphenyl)ethanone
CID 62031291
4-[2-[2-cyanopropyl(ethyl)amino]acetyl]benzonitrile
CID 62034878
4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzonitrile
CID 114481111
1-(3-bromothiophen-2-yl)-2-[cyclopropyl(3-methylbutyl)amino]ethanone
CID 78974133
4-[2-[methyl(4-methylpentan-2-yl)amino]acetyl]benzonitrile
CID 54999693
2-[cyclopropyl(propyl)amino]-1-(4-ethylphenyl)ethanone
CID 43795468

Frequently Asked Questions

What is the IUPAC name of 4-[2-[cyclopropyl(3-methylbutyl)amino]acetyl]benzonitrile?
The IUPAC name of 4-[2-[cyclopropyl(3-methylbutyl)amino]acetyl]benzonitrile (CID 78974112) is 4-[2-[cyclopropyl(3-methylbutyl)amino]acetyl]benzonitrile.
What is the SMILES notation for 4-[2-[cyclopropyl(3-methylbutyl)amino]acetyl]benzonitrile?
The canonical SMILES for 4-[2-[cyclopropyl(3-methylbutyl)amino]acetyl]benzonitrile is CC(C)CCN(CC(=O)c1ccc(C#N)cc1)C1CC1.
What is the InChIKey of 4-[2-[cyclopropyl(3-methylbutyl)amino]acetyl]benzonitrile?
The InChIKey is WNVFCFQSZPARCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-13(2)9-10-19(16-7-8-16)12-17(20)15-5-3-14(11-18)4-6-15/h3-6,13,16H,7-10,12H2,1-2H3.
What are the key properties of 4-[2-[cyclopropyl(3-methylbutyl)amino]acetyl]benzonitrile?
4-[2-[cyclopropyl(3-methylbutyl)amino]acetyl]benzonitrile has a molecular weight of 270.38 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[cyclopropyl(3-methylbutyl)amino]acetyl]benzonitrile is sourced from PubChem (CID 78974112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).