benzaldehyde;2-(methylamino)-2-phenylacetonitrile

C16H16N2O — CID 159320881

IUPACbenzaldehyde;2-(methylamino)-2-phenylacetonitrile
SMILESCNC(C#N)c1ccccc1.O=Cc1ccccc1
InChIInChI=1S/C9H10N2.C7H6O/c1-11-9(7-10)8-5-3-2-4-6-8;8-6-7-4-2-1-3-5-7/h2-6,9,11H,1H3;1-6H
InChIKeyLDTBSGSOIKSTCD-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.97
Rot. Bonds3

About benzaldehyde;2-(methylamino)-2-phenylacetonitrile

benzaldehyde;2-(methylamino)-2-phenylacetonitrile (PubChem CID 159320881) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is benzaldehyde;2-(methylamino)-2-phenylacetonitrile.

Molecular Properties

Compound Namebenzaldehyde;2-(methylamino)-2-phenylacetonitrile
PubChem CID159320881
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Namebenzaldehyde;2-(methylamino)-2-phenylacetonitrile
SMILESCNC(C#N)c1ccccc1.O=Cc1ccccc1
InChIInChI=1S/C9H10N2.C7H6O/c1-11-9(7-10)8-5-3-2-4-6-8;8-6-7-4-2-1-3-5-7/h2-6,9,11H,1H3;1-6H
InChIKeyLDTBSGSOIKSTCD-UHFFFAOYSA-N
XLogP2.97
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(methylamino)-2-phenylacetonitrile
CID 28518542
N-[(R)-cyano(phenyl)methyl]formamide
CID 124506791
benzaldehyde;hydrate
CID 86741597
1-[cyano(phenyl)methyl]-3-methylurea
CID 86162991
2-(4-iodophenyl)-2-(methylamino)acetonitrile
CID 130518215
benzaldehyde;ethane
CID 54495732
2-(4-chlorophenyl)-2-(methylamino)acetonitrile;hydrochloride
CID 91664037
N-[cyano(phenyl)methyl]methanesulfinamide
CID 118587949
benzaldehyde;methanethiol
CID 142053607
(1S)-N-methyl-1-phenylprop-2-yn-1-amine
CID 142199409
[(R)-cyano(phenyl)methyl]carbamic acid
CID 90107575
2-(methylamino)-2-pyridin-3-ylacetonitrile
CID 43115040

Frequently Asked Questions

What is the IUPAC name of benzaldehyde;2-(methylamino)-2-phenylacetonitrile?
The IUPAC name of benzaldehyde;2-(methylamino)-2-phenylacetonitrile (CID 159320881) is benzaldehyde;2-(methylamino)-2-phenylacetonitrile.
What is the SMILES notation for benzaldehyde;2-(methylamino)-2-phenylacetonitrile?
The canonical SMILES for benzaldehyde;2-(methylamino)-2-phenylacetonitrile is CNC(C#N)c1ccccc1.O=Cc1ccccc1.
What is the InChIKey of benzaldehyde;2-(methylamino)-2-phenylacetonitrile?
The InChIKey is LDTBSGSOIKSTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2.C7H6O/c1-11-9(7-10)8-5-3-2-4-6-8;8-6-7-4-2-1-3-5-7/h2-6,9,11H,1H3;1-6H.
What are the key properties of benzaldehyde;2-(methylamino)-2-phenylacetonitrile?
benzaldehyde;2-(methylamino)-2-phenylacetonitrile has a molecular weight of 252.32 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;2-(methylamino)-2-phenylacetonitrile is sourced from PubChem (CID 159320881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).