4-acetyl-3-(aminomethyl)benzonitrile

C10H10N2O — CID 118351931

IUPAC4-acetyl-3-(aminomethyl)benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1CN
InChIInChI=1S/C10H10N2O/c1-7(13)10-3-2-8(5-11)4-9(10)6-12/h2-4H,6,12H2,1H3
InChIKeyIDWHUBZVGWNYKR-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.22
Rot. Bonds2

About 4-acetyl-3-(aminomethyl)benzonitrile

4-acetyl-3-(aminomethyl)benzonitrile (PubChem CID 118351931) has the molecular formula C10H10N2O and a molecular weight of 174.20 g/mol. Its IUPAC name is 4-acetyl-3-(aminomethyl)benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-(aminomethyl)benzonitrile
PubChem CID118351931
Molecular FormulaC10H10N2O
Molecular Weight174.20 g/mol
Exact Mass174.08
IUPAC Name4-acetyl-3-(aminomethyl)benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1CN
InChIInChI=1S/C10H10N2O/c1-7(13)10-3-2-8(5-11)4-9(10)6-12/h2-4H,6,12H2,1H3
InChIKeyIDWHUBZVGWNYKR-UHFFFAOYSA-N
XLogP1.22
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-acetyl-3-(aminomethyl)phenyl]acetamide
CID 150539337
4-acetyl-3-methoxybenzonitrile
CID 70047109
3-acetyl-4-methylbenzonitrile;ethane
CID 166111749
3-[(2-acetyl-5-cyanophenyl)methyl]-4-(2-bromoacetyl)-5-fluorobenzonitrile
CID 131999072
2-acetylbenzonitrile;1-[2-(aminomethyl)phenyl]ethanone;2-cyanobenzoic acid;ethane
CID 159171514
4-acetyl-3-(3,4-dihydroxypyrrolidin-1-yl)benzonitrile
CID 106669906
4-acetyl-3-[(2-chlorophenyl)methylsulfanyl]benzonitrile
CID 103288647
2-(2-acetyl-5-cyanoanilino)-N,N-dimethylacetamide
CID 133466049
4-acetyl-3-but-3-ynoxybenzonitrile
CID 106795028
4-acetyl-3-[3-(dimethylamino)propyl-methylamino]benzonitrile
CID 113372787
methyl 3-(aminomethyl)-5-cyano-2-methylbenzoate
CID 131493620
4-(4-acetyl-3-aminoanilino)benzonitrile
CID 104528321

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-(aminomethyl)benzonitrile?
The IUPAC name of 4-acetyl-3-(aminomethyl)benzonitrile (CID 118351931) is 4-acetyl-3-(aminomethyl)benzonitrile.
What is the SMILES notation for 4-acetyl-3-(aminomethyl)benzonitrile?
The canonical SMILES for 4-acetyl-3-(aminomethyl)benzonitrile is CC(=O)c1ccc(C#N)cc1CN.
What is the InChIKey of 4-acetyl-3-(aminomethyl)benzonitrile?
The InChIKey is IDWHUBZVGWNYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O/c1-7(13)10-3-2-8(5-11)4-9(10)6-12/h2-4H,6,12H2,1H3.
What are the key properties of 4-acetyl-3-(aminomethyl)benzonitrile?
4-acetyl-3-(aminomethyl)benzonitrile has a molecular weight of 174.20 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-(aminomethyl)benzonitrile is sourced from PubChem (CID 118351931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).