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

C16H20N2O — CID 133457008

IUPAC4-acetyl-2-[cyclopentylmethyl(methyl)amino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(N(C)CC2CCCC2)c1
InChIInChI=1S/C16H20N2O/c1-12(19)14-7-8-15(10-17)16(9-14)18(2)11-13-5-3-4-6-13/h7-9,13H,3-6,11H2,1-2H3
InChIKeyZXRXPBHQXMNCBM-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.39
Rot. Bonds4

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

4-acetyl-2-[cyclopentylmethyl(methyl)amino]benzonitrile (PubChem CID 133457008) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-acetyl-2-[cyclopentylmethyl(methyl)amino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[cyclopentylmethyl(methyl)amino]benzonitrile
PubChem CID133457008
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name4-acetyl-2-[cyclopentylmethyl(methyl)amino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(N(C)CC2CCCC2)c1
InChIInChI=1S/C16H20N2O/c1-12(19)14-7-8-15(10-17)16(9-14)18(2)11-13-5-3-4-6-13/h7-9,13H,3-6,11H2,1-2H3
InChIKeyZXRXPBHQXMNCBM-UHFFFAOYSA-N
XLogP3.39
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[cyclohexylmethyl(methyl)amino]-4-methylbenzonitrile
CID 63512288
4-cyano-3-[cyclobutylmethyl(methyl)amino]benzenesulfonamide
CID 119050895
4-acetyl-2-[methyl(2-pyridin-4-ylethyl)amino]benzonitrile
CID 133442936
4-acetyl-2-[methyl(2-morpholin-4-ylethyl)amino]benzonitrile
CID 133457437
2-chloro-4-[cyclopentylmethyl(methyl)amino]benzonitrile
CID 63657360
4-acetyl-2-[3-(methoxymethyl)piperidin-1-yl]benzonitrile
CID 133454801
5-amino-2-[cyclobutylmethyl(methyl)amino]benzonitrile
CID 62862519
1-[5-bromo-2-[cyclohexylmethyl(methyl)amino]phenyl]ethanone
CID 82967364
4-methyl-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile
CID 106642777
4-chloro-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzonitrile
CID 55173458
1-[4-[cyclopropylmethyl(methyl)amino]phenyl]ethanone
CID 60967715
1-[4-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-3-nitrophenyl]ethanone
CID 133315116

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[cyclopentylmethyl(methyl)amino]benzonitrile?
The IUPAC name of 4-acetyl-2-[cyclopentylmethyl(methyl)amino]benzonitrile (CID 133457008) is 4-acetyl-2-[cyclopentylmethyl(methyl)amino]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[cyclopentylmethyl(methyl)amino]benzonitrile?
The canonical SMILES for 4-acetyl-2-[cyclopentylmethyl(methyl)amino]benzonitrile is CC(=O)c1ccc(C#N)c(N(C)CC2CCCC2)c1.
What is the InChIKey of 4-acetyl-2-[cyclopentylmethyl(methyl)amino]benzonitrile?
The InChIKey is ZXRXPBHQXMNCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-12(19)14-7-8-15(10-17)16(9-14)18(2)11-13-5-3-4-6-13/h7-9,13H,3-6,11H2,1-2H3.
What are the key properties of 4-acetyl-2-[cyclopentylmethyl(methyl)amino]benzonitrile?
4-acetyl-2-[cyclopentylmethyl(methyl)amino]benzonitrile has a molecular weight of 256.35 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[cyclopentylmethyl(methyl)amino]benzonitrile is sourced from PubChem (CID 133457008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).