2-acetylbenzonitrile;1-[2-(aminomethyl)phenyl]ethanone;2-cyanobenzoic acid;ethane

C32H41N3O4 — CID 159171514

IUPAC2-acetylbenzonitrile;1-[2-(aminomethyl)phenyl]ethanone;2-cyanobenzoic acid;ethane
SMILESCC.CC.CC.CC(=O)c1ccccc1C#N.CC(=O)c1ccccc1CN.N#Cc1ccccc1C(=O)O
InChIInChI=1S/C9H11NO.C9H7NO.C8H5NO2.3C2H6/c2*1-7(11)9-5-3-2-4-8(9)6-10;9-5-6-3-1-2-4-7(6)8(10)11;3*1-2/h2-5H,6,10H2,1H3;2-5H,1H3;1-4H,(H,10,11);3*1-2H3
InChIKeyKLSZQDXUOIRGPL-UHFFFAOYSA-N
MW531.70 g/mol
LogP7.44
Rot. Bonds4

About 2-acetylbenzonitrile;1-[2-(aminomethyl)phenyl]ethanone;2-cyanobenzoic acid;ethane

2-acetylbenzonitrile;1-[2-(aminomethyl)phenyl]ethanone;2-cyanobenzoic acid;ethane (PubChem CID 159171514) has the molecular formula C32H41N3O4 and a molecular weight of 531.70 g/mol. Its IUPAC name is 2-acetylbenzonitrile;1-[2-(aminomethyl)phenyl]ethanone;2-cyanobenzoic acid;ethane.

Molecular Properties

Compound Name2-acetylbenzonitrile;1-[2-(aminomethyl)phenyl]ethanone;2-cyanobenzoic acid;ethane
PubChem CID159171514
Molecular FormulaC32H41N3O4
Molecular Weight531.70 g/mol
Exact Mass531.31
IUPAC Name2-acetylbenzonitrile;1-[2-(aminomethyl)phenyl]ethanone;2-cyanobenzoic acid;ethane
SMILESCC.CC.CC.CC(=O)c1ccccc1C#N.CC(=O)c1ccccc1CN.N#Cc1ccccc1C(=O)O
InChIInChI=1S/C9H11NO.C9H7NO.C8H5NO2.3C2H6/c2*1-7(11)9-5-3-2-4-8(9)6-10;9-5-6-3-1-2-4-7(6)8(10)11;3*1-2/h2-5H,6,10H2,1H3;2-5H,1H3;1-4H,(H,10,11);3*1-2H3
InChIKeyKLSZQDXUOIRGPL-UHFFFAOYSA-N
XLogP7.44
TPSA145.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.70
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(2-aminoethyl)phenyl]ethanone;ethane
CID 145089346
2-[(2-cyanophenyl)methylsulfanylmethyl]benzoic acid
CID 82178025
3-acetyl-2-aminobenzonitrile
CID 45086189
4-acetyl-3-(aminomethyl)benzonitrile
CID 118351931
5-(aminomethyl)-4-cyano-2-sulfanylbenzoic acid
CID 131030296
5-(aminomethyl)-2-chloro-4-cyanobenzoic acid
CID 131027958
N-(4-acetylphenyl)-2-(aminomethyl)benzamide
CID 82546626
2-[(2-cyanophenyl)methylamino]benzoic acid
CID 107935866
acetic acid;benzene-1,2-dicarbonitrile;molecular nitrogen
CID 174519097
3-acetyl-2-ethylbenzonitrile
CID 91208313
2-carbamoylbenzoic acid;methyl 2-cyanobenzoate
CID 157481370
2-(3-aminoprop-1-ynyl)benzoic acid
CID 67117343

Frequently Asked Questions

What is the IUPAC name of 2-acetylbenzonitrile;1-[2-(aminomethyl)phenyl]ethanone;2-cyanobenzoic acid;ethane?
The IUPAC name of 2-acetylbenzonitrile;1-[2-(aminomethyl)phenyl]ethanone;2-cyanobenzoic acid;ethane (CID 159171514) is 2-acetylbenzonitrile;1-[2-(aminomethyl)phenyl]ethanone;2-cyanobenzoic acid;ethane.
What is the SMILES notation for 2-acetylbenzonitrile;1-[2-(aminomethyl)phenyl]ethanone;2-cyanobenzoic acid;ethane?
The canonical SMILES for 2-acetylbenzonitrile;1-[2-(aminomethyl)phenyl]ethanone;2-cyanobenzoic acid;ethane is CC.CC.CC.CC(=O)c1ccccc1C#N.CC(=O)c1ccccc1CN.N#Cc1ccccc1C(=O)O.
What is the InChIKey of 2-acetylbenzonitrile;1-[2-(aminomethyl)phenyl]ethanone;2-cyanobenzoic acid;ethane?
The InChIKey is KLSZQDXUOIRGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO.C9H7NO.C8H5NO2.3C2H6/c2*1-7(11)9-5-3-2-4-8(9)6-10;9-5-6-3-1-2-4-7(6)8(10)11;3*1-2/h2-5H,6,10H2,1H3;2-5H,1H3;1-4H,(H,10,11);3*1-2H3.
What are the key properties of 2-acetylbenzonitrile;1-[2-(aminomethyl)phenyl]ethanone;2-cyanobenzoic acid;ethane?
2-acetylbenzonitrile;1-[2-(aminomethyl)phenyl]ethanone;2-cyanobenzoic acid;ethane has a molecular weight of 531.70 g/mol, XLogP of 7.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylbenzonitrile;1-[2-(aminomethyl)phenyl]ethanone;2-cyanobenzoic acid;ethane is sourced from PubChem (CID 159171514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).