4-acetyl-3-[cyclopropyl(cyclopropylmethyl)amino]benzonitrile

C16H18N2O — CID 113372790

IUPAC4-acetyl-3-[cyclopropyl(cyclopropylmethyl)amino]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1N(CC1CC1)C1CC1
InChIInChI=1S/C16H18N2O/c1-11(19)15-7-4-13(9-17)8-16(15)18(14-5-6-14)10-12-2-3-12/h4,7-8,12,14H,2-3,5-6,10H2,1H3
InChIKeyLYYAMTHVWCIGLN-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.14
Rot. Bonds5

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

4-acetyl-3-[cyclopropyl(cyclopropylmethyl)amino]benzonitrile (PubChem CID 113372790) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-acetyl-3-[cyclopropyl(cyclopropylmethyl)amino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-[cyclopropyl(cyclopropylmethyl)amino]benzonitrile
PubChem CID113372790
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name4-acetyl-3-[cyclopropyl(cyclopropylmethyl)amino]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1N(CC1CC1)C1CC1
InChIInChI=1S/C16H18N2O/c1-11(19)15-7-4-13(9-17)8-16(15)18(14-5-6-14)10-12-2-3-12/h4,7-8,12,14H,2-3,5-6,10H2,1H3
InChIKeyLYYAMTHVWCIGLN-UHFFFAOYSA-N
XLogP3.14
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-[cyclopropyl(cyclopropylmethyl)amino]benzonitrile?
The IUPAC name of 4-acetyl-3-[cyclopropyl(cyclopropylmethyl)amino]benzonitrile (CID 113372790) is 4-acetyl-3-[cyclopropyl(cyclopropylmethyl)amino]benzonitrile.
What is the SMILES notation for 4-acetyl-3-[cyclopropyl(cyclopropylmethyl)amino]benzonitrile?
The canonical SMILES for 4-acetyl-3-[cyclopropyl(cyclopropylmethyl)amino]benzonitrile is CC(=O)c1ccc(C#N)cc1N(CC1CC1)C1CC1.
What is the InChIKey of 4-acetyl-3-[cyclopropyl(cyclopropylmethyl)amino]benzonitrile?
The InChIKey is LYYAMTHVWCIGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O/c1-11(19)15-7-4-13(9-17)8-16(15)18(14-5-6-14)10-12-2-3-12/h4,7-8,12,14H,2-3,5-6,10H2,1H3.
What are the key properties of 4-acetyl-3-[cyclopropyl(cyclopropylmethyl)amino]benzonitrile?
4-acetyl-3-[cyclopropyl(cyclopropylmethyl)amino]benzonitrile has a molecular weight of 254.33 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-[cyclopropyl(cyclopropylmethyl)amino]benzonitrile is sourced from PubChem (CID 113372790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).