4-[(3-methylbut-2-enylamino)methyl]benzonitrile

C13H16N2 — CID 103527852

IUPAC4-[(3-methylbut-2-enylamino)methyl]benzonitrile
SMILESCC(C)=CCNCc1ccc(C#N)cc1
InChIInChI=1S/C13H16N2/c1-11(2)7-8-15-10-13-5-3-12(9-14)4-6-13/h3-7,15H,8,10H2,1-2H3
InChIKeyKHWVUQCSGVTRIG-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.61
Rot. Bonds4

About 4-[(3-methylbut-2-enylamino)methyl]benzonitrile

4-[(3-methylbut-2-enylamino)methyl]benzonitrile (PubChem CID 103527852) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 4-[(3-methylbut-2-enylamino)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(3-methylbut-2-enylamino)methyl]benzonitrile
PubChem CID103527852
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name4-[(3-methylbut-2-enylamino)methyl]benzonitrile
SMILESCC(C)=CCNCc1ccc(C#N)cc1
InChIInChI=1S/C13H16N2/c1-11(2)7-8-15-10-13-5-3-12(9-14)4-6-13/h3-7,15H,8,10H2,1-2H3
InChIKeyKHWVUQCSGVTRIG-UHFFFAOYSA-N
XLogP2.61
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-cyanophenyl)-N-(3-methylbut-2-enyl)methanesulfonamide
CID 106189115
2-(4-cyanophenyl)-N-(3-methylbut-2-enyl)acetamide
CID 103528203
4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride
CID 44629811
N-benzyl-3-methylbut-2-en-1-amine;hydrobromide
CID 173401181
3-methyl-N-[[4-(2-methylpropyl)phenyl]methyl]but-2-en-1-amine
CID 106180560
N-[(4-butoxyphenyl)methyl]-3-methylbut-2-en-1-amine
CID 114154712
4-[[(4-hydroxyphenyl)methylamino]methyl]benzonitrile
CID 60776871
4-[[(4-tert-butylphenyl)methylamino]methyl]benzonitrile
CID 60776869
4-[[[(3S)-3-hydroxybutyl]amino]methyl]benzonitrile
CID 96500057
N-[(3,5-dimethylphenyl)methyl]-3-methylbut-2-en-1-amine
CID 103527856
N-[(3-bromo-4-chlorophenyl)methyl]-3-methylbut-2-en-1-amine
CID 106180583
4-[(5-hydroxypentylamino)methyl]benzonitrile
CID 62228646

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylbut-2-enylamino)methyl]benzonitrile?
The IUPAC name of 4-[(3-methylbut-2-enylamino)methyl]benzonitrile (CID 103527852) is 4-[(3-methylbut-2-enylamino)methyl]benzonitrile.
What is the SMILES notation for 4-[(3-methylbut-2-enylamino)methyl]benzonitrile?
The canonical SMILES for 4-[(3-methylbut-2-enylamino)methyl]benzonitrile is CC(C)=CCNCc1ccc(C#N)cc1.
What is the InChIKey of 4-[(3-methylbut-2-enylamino)methyl]benzonitrile?
The InChIKey is KHWVUQCSGVTRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c1-11(2)7-8-15-10-13-5-3-12(9-14)4-6-13/h3-7,15H,8,10H2,1-2H3.
What are the key properties of 4-[(3-methylbut-2-enylamino)methyl]benzonitrile?
4-[(3-methylbut-2-enylamino)methyl]benzonitrile has a molecular weight of 200.28 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylbut-2-enylamino)methyl]benzonitrile is sourced from PubChem (CID 103527852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).