4-[(but-3-yn-2-ylamino)methyl]-3-methylbenzonitrile

C13H14N2 — CID 114480876

IUPAC4-[(but-3-yn-2-ylamino)methyl]-3-methylbenzonitrile
SMILESC#CC(C)NCc1ccc(C#N)cc1C
InChIInChI=1S/C13H14N2/c1-4-11(3)15-9-13-6-5-12(8-14)7-10(13)2/h1,5-7,11,15H,9H2,2-3H3
InChIKeyCUYKBLHMCTUWHM-UHFFFAOYSA-N
MW198.27 g/mol
LogP1.98
Rot. Bonds3

About 4-[(but-3-yn-2-ylamino)methyl]-3-methylbenzonitrile

4-[(but-3-yn-2-ylamino)methyl]-3-methylbenzonitrile (PubChem CID 114480876) has the molecular formula C13H14N2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 4-[(but-3-yn-2-ylamino)methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(but-3-yn-2-ylamino)methyl]-3-methylbenzonitrile
PubChem CID114480876
Molecular FormulaC13H14N2
Molecular Weight198.27 g/mol
Exact Mass198.12
IUPAC Name4-[(but-3-yn-2-ylamino)methyl]-3-methylbenzonitrile
SMILESC#CC(C)NCc1ccc(C#N)cc1C
InChIInChI=1S/C13H14N2/c1-4-11(3)15-9-13-6-5-12(8-14)7-10(13)2/h1,5-7,11,15H,9H2,2-3H3
InChIKeyCUYKBLHMCTUWHM-UHFFFAOYSA-N
XLogP1.98
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzonitrile
CID 114479854
4-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]-3-methylbenzonitrile
CID 104930100
3-methyl-4-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]benzonitrile
CID 104930148
3-methyl-4-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile
CID 114480165
3-methyl-4-[(4-phenylbutan-2-ylamino)methyl]benzonitrile
CID 114480136
3-methyl-4-[(octan-4-ylamino)methyl]benzonitrile
CID 106024280
3-methyl-4-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzonitrile
CID 104930155
4-[(2-aminoethylamino)methyl]-3-methylbenzonitrile
CID 114480201
4-(butylaminomethyl)-3-methylbenzonitrile
CID 114479615
3-methyl-4-[[(1-methylcyclopropyl)amino]methyl]benzonitrile
CID 114480812
3-methyl-4-[[methyl(propan-2-yl)amino]methyl]benzonitrile
CID 114480950
4-[(cyclopentylamino)methyl]-3-methylbenzonitrile
CID 114479554

Frequently Asked Questions

What is the IUPAC name of 4-[(but-3-yn-2-ylamino)methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(but-3-yn-2-ylamino)methyl]-3-methylbenzonitrile (CID 114480876) is 4-[(but-3-yn-2-ylamino)methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(but-3-yn-2-ylamino)methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(but-3-yn-2-ylamino)methyl]-3-methylbenzonitrile is C#CC(C)NCc1ccc(C#N)cc1C.
What is the InChIKey of 4-[(but-3-yn-2-ylamino)methyl]-3-methylbenzonitrile?
The InChIKey is CUYKBLHMCTUWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2/c1-4-11(3)15-9-13-6-5-12(8-14)7-10(13)2/h1,5-7,11,15H,9H2,2-3H3.
What are the key properties of 4-[(but-3-yn-2-ylamino)methyl]-3-methylbenzonitrile?
4-[(but-3-yn-2-ylamino)methyl]-3-methylbenzonitrile has a molecular weight of 198.27 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(but-3-yn-2-ylamino)methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114480876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).