4-acetyl-2-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile

C15H21N3O — CID 133457332

IUPAC4-acetyl-2-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCCN(C)C(C)C)c1
InChIInChI=1S/C15H21N3O/c1-11(2)18(4)8-7-17-15-9-13(12(3)19)5-6-14(15)10-16/h5-6,9,11,17H,7-8H2,1-4H3
InChIKeyHDKBIXXLABPYKY-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.51
Rot. Bonds6

About 4-acetyl-2-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile

4-acetyl-2-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile (PubChem CID 133457332) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-acetyl-2-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile
PubChem CID133457332
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name4-acetyl-2-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCCN(C)C(C)C)c1
InChIInChI=1S/C15H21N3O/c1-11(2)18(4)8-7-17-15-9-13(12(3)19)5-6-14(15)10-16/h5-6,9,11,17H,7-8H2,1-4H3
InChIKeyHDKBIXXLABPYKY-UHFFFAOYSA-N
XLogP2.51
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-2-[2-[ethyl(methyl)amino]ethylamino]benzonitrile
CID 133442887
4-acetyl-2-[2-(2-hydroxyethoxy)ethylamino]benzonitrile
CID 133465882
4-acetyl-2-[2-[benzyl(methyl)amino]propylamino]benzonitrile
CID 133457963
4-acetyl-2-[2-(4-methoxyphenoxy)ethylamino]benzonitrile
CID 133466180
4-acetyl-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile
CID 133455178
4-acetyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]benzonitrile
CID 133459170
4-acetyl-2-(2-prop-2-ynylsulfanylethylamino)benzonitrile
CID 133458425
N-methyl-3-[2-[methyl(propan-2-yl)amino]ethylamino]-4-nitrobenzamide
CID 82993036
4-acetyl-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzonitrile
CID 133466054
4-acetyl-2-[2-(2,5-dimethoxyphenyl)ethylamino]benzonitrile
CID 133456502
4-acetyl-2-[[2-(dimethylamino)-3-phenylpropyl]amino]benzonitrile
CID 133465960
2-[2-[methyl(propan-2-yl)amino]ethylamino]-5-(trifluoromethyl)benzonitrile
CID 62639916

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile?
The IUPAC name of 4-acetyl-2-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile (CID 133457332) is 4-acetyl-2-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile?
The canonical SMILES for 4-acetyl-2-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile is CC(=O)c1ccc(C#N)c(NCCN(C)C(C)C)c1.
What is the InChIKey of 4-acetyl-2-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile?
The InChIKey is HDKBIXXLABPYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-11(2)18(4)8-7-17-15-9-13(12(3)19)5-6-14(15)10-16/h5-6,9,11,17H,7-8H2,1-4H3.
What are the key properties of 4-acetyl-2-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile?
4-acetyl-2-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile has a molecular weight of 259.35 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile is sourced from PubChem (CID 133457332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).