3-(but-2-ynylamino)-1-phenylcyclobutane-1-carbonitrile

C15H16N2 — CID 113464533

IUPAC3-(but-2-ynylamino)-1-phenylcyclobutane-1-carbonitrile
SMILESCC#CCNC1CC(C#N)(c2ccccc2)C1
InChIInChI=1S/C15H16N2/c1-2-3-9-17-14-10-15(11-14,12-16)13-7-5-4-6-8-13/h4-8,14,17H,9-11H2,1H3
InChIKeyHIZYHDGRPZIDSO-UHFFFAOYSA-N
MW224.31 g/mol
LogP2.22
Rot. Bonds3

About 3-(but-2-ynylamino)-1-phenylcyclobutane-1-carbonitrile

3-(but-2-ynylamino)-1-phenylcyclobutane-1-carbonitrile (PubChem CID 113464533) has the molecular formula C15H16N2 and a molecular weight of 224.31 g/mol. Its IUPAC name is 3-(but-2-ynylamino)-1-phenylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-(but-2-ynylamino)-1-phenylcyclobutane-1-carbonitrile
PubChem CID113464533
Molecular FormulaC15H16N2
Molecular Weight224.31 g/mol
Exact Mass224.13
IUPAC Name3-(but-2-ynylamino)-1-phenylcyclobutane-1-carbonitrile
SMILESCC#CCNC1CC(C#N)(c2ccccc2)C1
InChIInChI=1S/C15H16N2/c1-2-3-9-17-14-10-15(11-14,12-16)13-7-5-4-6-8-13/h4-8,14,17H,9-11H2,1H3
InChIKeyHIZYHDGRPZIDSO-UHFFFAOYSA-N
XLogP2.22
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 52.22
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

3-(2-methylpropylamino)-1-phenylcyclobutane-1-carbonitrile
CID 64904409
3-(2,2-dimethylpropylamino)-1-phenylcyclobutane-1-carbonitrile
CID 64905056
3-(butylamino)-1-phenylcyclobutane-1-carbonitrile
CID 64905853
3-[(1-methylcyclobutyl)methylamino]-1-phenylcyclobutane-1-carbonitrile
CID 102613024
4-[(3-cyano-3-phenylcyclobutyl)amino]butanamide
CID 64906287
3-(3-methoxypropylamino)-1-phenylcyclobutane-1-carbonitrile
CID 64904843
3-[(3-hydroxy-2-methylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile
CID 65031770
4-[(3-cyano-3-phenylcyclobutyl)amino]butanoic acid
CID 64905866
3-(hydroxyamino)-1-phenylcyclobutane-1-carbonitrile
CID 82684802
3-(4-hydroxybutylamino)-1-phenylcyclobutane-1-carbonitrile
CID 106840979
1-phenyl-3-(pyridin-4-ylmethylamino)cyclobutane-1-carbonitrile
CID 64904841
3-[(1-ethylcyclobutyl)methylamino]-1-phenylcyclobutane-1-carbonitrile
CID 102612903

Frequently Asked Questions

What is the IUPAC name of 3-(but-2-ynylamino)-1-phenylcyclobutane-1-carbonitrile?
The IUPAC name of 3-(but-2-ynylamino)-1-phenylcyclobutane-1-carbonitrile (CID 113464533) is 3-(but-2-ynylamino)-1-phenylcyclobutane-1-carbonitrile.
What is the SMILES notation for 3-(but-2-ynylamino)-1-phenylcyclobutane-1-carbonitrile?
The canonical SMILES for 3-(but-2-ynylamino)-1-phenylcyclobutane-1-carbonitrile is CC#CCNC1CC(C#N)(c2ccccc2)C1.
What is the InChIKey of 3-(but-2-ynylamino)-1-phenylcyclobutane-1-carbonitrile?
The InChIKey is HIZYHDGRPZIDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2/c1-2-3-9-17-14-10-15(11-14,12-16)13-7-5-4-6-8-13/h4-8,14,17H,9-11H2,1H3.
What are the key properties of 3-(but-2-ynylamino)-1-phenylcyclobutane-1-carbonitrile?
3-(but-2-ynylamino)-1-phenylcyclobutane-1-carbonitrile has a molecular weight of 224.31 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-2-ynylamino)-1-phenylcyclobutane-1-carbonitrile is sourced from PubChem (CID 113464533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).