3-[(4-formylphenyl)methylamino]propanenitrile

C11H12N2O — CID 86109958

IUPAC3-[(4-formylphenyl)methylamino]propanenitrile
SMILESN#CCCNCc1ccc(C=O)cc1
InChIInChI=1S/C11H12N2O/c12-6-1-7-13-8-10-2-4-11(9-14)5-3-10/h2-5,9,13H,1,7-8H2
InChIKeyHPBJKEDJUGEKAR-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.50
Rot. Bonds5

About 3-[(4-formylphenyl)methylamino]propanenitrile

3-[(4-formylphenyl)methylamino]propanenitrile (PubChem CID 86109958) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 3-[(4-formylphenyl)methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(4-formylphenyl)methylamino]propanenitrile
PubChem CID86109958
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name3-[(4-formylphenyl)methylamino]propanenitrile
SMILESN#CCCNCc1ccc(C=O)cc1
InChIInChI=1S/C11H12N2O/c12-6-1-7-13-8-10-2-4-11(9-14)5-3-10/h2-5,9,13H,1,7-8H2
InChIKeyHPBJKEDJUGEKAR-UHFFFAOYSA-N
XLogP1.50
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(cyanomethoxy)phenyl]methylamino]propanenitrile
CID 43221535
methyl 4-[(2-cyanoethylamino)methyl]benzoate
CID 28728386
2-cyano-N-[(4-formylphenyl)methyl]acetamide
CID 88911411
3-[(4-phenoxyphenyl)methylamino]propanenitrile
CID 115230861
4-(ethylaminomethyl)benzaldehyde
CID 87956656
4-[[4-(hydroxymethyl)phenyl]methylamino]butanenitrile
CID 107230942
3-[(4-bromo-3-fluorophenyl)methylamino]propanenitrile
CID 81436799
N-[(4-formylphenyl)methyl]nitrous amide
CID 172967513
3-aminopropanenitrile;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]propanenitrile;methane
CID 158643933
3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methylamino]propanenitrile
CID 115230866
N,N'-bis[(4-ethenylphenyl)methyl]ethane-1,2-diamine;dihydrochloride
CID 173235754
3-(2-cyanoethylamino)propanenitrile
CID 160846337

Frequently Asked Questions

What is the IUPAC name of 3-[(4-formylphenyl)methylamino]propanenitrile?
The IUPAC name of 3-[(4-formylphenyl)methylamino]propanenitrile (CID 86109958) is 3-[(4-formylphenyl)methylamino]propanenitrile.
What is the SMILES notation for 3-[(4-formylphenyl)methylamino]propanenitrile?
The canonical SMILES for 3-[(4-formylphenyl)methylamino]propanenitrile is N#CCCNCc1ccc(C=O)cc1.
What is the InChIKey of 3-[(4-formylphenyl)methylamino]propanenitrile?
The InChIKey is HPBJKEDJUGEKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c12-6-1-7-13-8-10-2-4-11(9-14)5-3-10/h2-5,9,13H,1,7-8H2.
What are the key properties of 3-[(4-formylphenyl)methylamino]propanenitrile?
3-[(4-formylphenyl)methylamino]propanenitrile has a molecular weight of 188.23 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-formylphenyl)methylamino]propanenitrile is sourced from PubChem (CID 86109958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).