4-(aminomethyl)benzonitrile;butanal;4-(butylaminomethyl)benzonitrile

C24H32N4O — CID 159331918

IUPAC4-(aminomethyl)benzonitrile;butanal;4-(butylaminomethyl)benzonitrile
SMILESCCCC=O.CCCCNCc1ccc(C#N)cc1.N#Cc1ccc(CN)cc1
InChIInChI=1S/C12H16N2.C8H8N2.C4H8O/c1-2-3-8-14-10-12-6-4-11(9-13)5-7-12;9-5-7-1-2-8(6-10)4-3-7;1-2-3-4-5/h4-7,14H,2-3,8,10H2,1H3;1-4H,5,9H2;4H,2-3H2,1H3
InChIKeyLFBHETCHBRJFKZ-UHFFFAOYSA-N
MW392.55 g/mol
LogP4.45
Rot. Bonds8

About 4-(aminomethyl)benzonitrile;butanal;4-(butylaminomethyl)benzonitrile

4-(aminomethyl)benzonitrile;butanal;4-(butylaminomethyl)benzonitrile (PubChem CID 159331918) has the molecular formula C24H32N4O and a molecular weight of 392.55 g/mol. Its IUPAC name is 4-(aminomethyl)benzonitrile;butanal;4-(butylaminomethyl)benzonitrile.

Molecular Properties

Compound Name4-(aminomethyl)benzonitrile;butanal;4-(butylaminomethyl)benzonitrile
PubChem CID159331918
Molecular FormulaC24H32N4O
Molecular Weight392.55 g/mol
Exact Mass392.26
IUPAC Name4-(aminomethyl)benzonitrile;butanal;4-(butylaminomethyl)benzonitrile
SMILESCCCC=O.CCCCNCc1ccc(C#N)cc1.N#Cc1ccc(CN)cc1
InChIInChI=1S/C12H16N2.C8H8N2.C4H8O/c1-2-3-8-14-10-12-6-4-11(9-13)5-7-12;9-5-7-1-2-8(6-10)4-3-7;1-2-3-4-5/h4-7,14H,2-3,8,10H2,1H3;1-4H,5,9H2;4H,2-3H2,1H3
InChIKeyLFBHETCHBRJFKZ-UHFFFAOYSA-N
XLogP4.45
TPSA102.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)benzonitrile;butanal;4-(butylaminomethyl)benzonitrile?
The IUPAC name of 4-(aminomethyl)benzonitrile;butanal;4-(butylaminomethyl)benzonitrile (CID 159331918) is 4-(aminomethyl)benzonitrile;butanal;4-(butylaminomethyl)benzonitrile.
What is the SMILES notation for 4-(aminomethyl)benzonitrile;butanal;4-(butylaminomethyl)benzonitrile?
The canonical SMILES for 4-(aminomethyl)benzonitrile;butanal;4-(butylaminomethyl)benzonitrile is CCCC=O.CCCCNCc1ccc(C#N)cc1.N#Cc1ccc(CN)cc1.
What is the InChIKey of 4-(aminomethyl)benzonitrile;butanal;4-(butylaminomethyl)benzonitrile?
The InChIKey is LFBHETCHBRJFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2.C8H8N2.C4H8O/c1-2-3-8-14-10-12-6-4-11(9-13)5-7-12;9-5-7-1-2-8(6-10)4-3-7;1-2-3-4-5/h4-7,14H,2-3,8,10H2,1H3;1-4H,5,9H2;4H,2-3H2,1H3.
What are the key properties of 4-(aminomethyl)benzonitrile;butanal;4-(butylaminomethyl)benzonitrile?
4-(aminomethyl)benzonitrile;butanal;4-(butylaminomethyl)benzonitrile has a molecular weight of 392.55 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)benzonitrile;butanal;4-(butylaminomethyl)benzonitrile is sourced from PubChem (CID 159331918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).