4-acetyl-3-[3-(dimethylamino)propyl-methylamino]benzonitrile

C15H21N3O — CID 113372787

IUPAC4-acetyl-3-[3-(dimethylamino)propyl-methylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1N(C)CCCN(C)C
InChIInChI=1S/C15H21N3O/c1-12(19)14-7-6-13(11-16)10-15(14)18(4)9-5-8-17(2)3/h6-7,10H,5,8-9H2,1-4H3
InChIKeyYGIJMOUCMUQUCO-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.15
Rot. Bonds6

About 4-acetyl-3-[3-(dimethylamino)propyl-methylamino]benzonitrile

4-acetyl-3-[3-(dimethylamino)propyl-methylamino]benzonitrile (PubChem CID 113372787) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-acetyl-3-[3-(dimethylamino)propyl-methylamino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-[3-(dimethylamino)propyl-methylamino]benzonitrile
PubChem CID113372787
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name4-acetyl-3-[3-(dimethylamino)propyl-methylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1N(C)CCCN(C)C
InChIInChI=1S/C15H21N3O/c1-12(19)14-7-6-13(11-16)10-15(14)18(4)9-5-8-17(2)3/h6-7,10H,5,8-9H2,1-4H3
InChIKeyYGIJMOUCMUQUCO-UHFFFAOYSA-N
XLogP2.15
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-3-[methyl-[2-(N-methylanilino)ethyl]amino]benzonitrile
CID 133457850
4-acetyl-3-[methyl(2-methylbutyl)amino]benzonitrile
CID 113372764
5-[3-(2-acetyl-5-cyano-N-methylanilino)propyl]-3-amino-1H-pyrazole-4-carbonitrile
CID 133466154
4-acetyl-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile
CID 114949947
1-[2-[3-(dimethylamino)propyl-methylamino]-5-fluorophenyl]ethanone
CID 63694387
4-[4-(dimethylamino)butanoyl]-3-(hydroxymethyl)benzonitrile
CID 121230749
4-acetyl-3-[2-methoxyethyl(propan-2-yl)amino]benzonitrile
CID 113372801
4-acetyl-3-[tert-butyl(prop-2-enyl)amino]benzonitrile
CID 113372800
methyl 4-(2-chloro-5-cyano-N-methylanilino)butanoate
CID 69104022
4-acetyl-3-[cyclopropyl(cyclopropylmethyl)amino]benzonitrile
CID 113372790
4-acetyl-3-methoxybenzonitrile
CID 70047109
3-acetyl-4-methylbenzonitrile;ethane
CID 166111749

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-[3-(dimethylamino)propyl-methylamino]benzonitrile?
The IUPAC name of 4-acetyl-3-[3-(dimethylamino)propyl-methylamino]benzonitrile (CID 113372787) is 4-acetyl-3-[3-(dimethylamino)propyl-methylamino]benzonitrile.
What is the SMILES notation for 4-acetyl-3-[3-(dimethylamino)propyl-methylamino]benzonitrile?
The canonical SMILES for 4-acetyl-3-[3-(dimethylamino)propyl-methylamino]benzonitrile is CC(=O)c1ccc(C#N)cc1N(C)CCCN(C)C.
What is the InChIKey of 4-acetyl-3-[3-(dimethylamino)propyl-methylamino]benzonitrile?
The InChIKey is YGIJMOUCMUQUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-12(19)14-7-6-13(11-16)10-15(14)18(4)9-5-8-17(2)3/h6-7,10H,5,8-9H2,1-4H3.
What are the key properties of 4-acetyl-3-[3-(dimethylamino)propyl-methylamino]benzonitrile?
4-acetyl-3-[3-(dimethylamino)propyl-methylamino]benzonitrile has a molecular weight of 259.35 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-[3-(dimethylamino)propyl-methylamino]benzonitrile is sourced from PubChem (CID 113372787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).