3-(2-methylbut-3-yn-2-ylamino)-1-phenylcyclobutane-1-carbonitrile

C16H18N2 — CID 64906503

IUPAC3-(2-methylbut-3-yn-2-ylamino)-1-phenylcyclobutane-1-carbonitrile
SMILESC#CC(C)(C)NC1CC(C#N)(c2ccccc2)C1
InChIInChI=1S/C16H18N2/c1-4-15(2,3)18-14-10-16(11-14,12-17)13-8-6-5-7-9-13/h1,5-9,14,18H,10-11H2,2-3H3
InChIKeyKMYPEPLXVRMECO-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.61
Rot. Bonds3

About 3-(2-methylbut-3-yn-2-ylamino)-1-phenylcyclobutane-1-carbonitrile

3-(2-methylbut-3-yn-2-ylamino)-1-phenylcyclobutane-1-carbonitrile (PubChem CID 64906503) has the molecular formula C16H18N2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-(2-methylbut-3-yn-2-ylamino)-1-phenylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-(2-methylbut-3-yn-2-ylamino)-1-phenylcyclobutane-1-carbonitrile
PubChem CID64906503
Molecular FormulaC16H18N2
Molecular Weight238.33 g/mol
Exact Mass238.15
IUPAC Name3-(2-methylbut-3-yn-2-ylamino)-1-phenylcyclobutane-1-carbonitrile
SMILESC#CC(C)(C)NC1CC(C#N)(c2ccccc2)C1
InChIInChI=1S/C16H18N2/c1-4-15(2,3)18-14-10-16(11-14,12-17)13-8-6-5-7-9-13/h1,5-9,14,18H,10-11H2,2-3H3
InChIKeyKMYPEPLXVRMECO-UHFFFAOYSA-N
XLogP2.61
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.61
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-(2,2-dimethylpropylamino)-1-phenylcyclobutane-1-carbonitrile
CID 64905056
3-(hydroxyamino)-1-phenylcyclobutane-1-carbonitrile
CID 82684802
1-phenyl-3-(propan-2-ylamino)cyclobutane-1-carbonitrile
CID 64904200
3-anilino-1-phenylcyclobutane-1-carbonitrile
CID 64903993
3-(2-methylpropylamino)-1-phenylcyclobutane-1-carbonitrile
CID 64904409
3-(but-2-ynylamino)-1-phenylcyclobutane-1-carbonitrile
CID 113464533
3-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-1-phenylcyclobutane-1-carbonitrile
CID 102613440
3-(butylamino)-1-phenylcyclobutane-1-carbonitrile
CID 64905853
3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile
CID 102612783
3-[(1-methylcyclobutyl)methylamino]-1-phenylcyclobutane-1-carbonitrile
CID 102613024
3-[(4-ethylcyclohexyl)amino]-1-phenylcyclobutane-1-carbonitrile
CID 64906291
3-(4-methoxyanilino)-1-phenylcyclobutane-1-carbonitrile
CID 64906486

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbut-3-yn-2-ylamino)-1-phenylcyclobutane-1-carbonitrile?
The IUPAC name of 3-(2-methylbut-3-yn-2-ylamino)-1-phenylcyclobutane-1-carbonitrile (CID 64906503) is 3-(2-methylbut-3-yn-2-ylamino)-1-phenylcyclobutane-1-carbonitrile.
What is the SMILES notation for 3-(2-methylbut-3-yn-2-ylamino)-1-phenylcyclobutane-1-carbonitrile?
The canonical SMILES for 3-(2-methylbut-3-yn-2-ylamino)-1-phenylcyclobutane-1-carbonitrile is C#CC(C)(C)NC1CC(C#N)(c2ccccc2)C1.
What is the InChIKey of 3-(2-methylbut-3-yn-2-ylamino)-1-phenylcyclobutane-1-carbonitrile?
The InChIKey is KMYPEPLXVRMECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2/c1-4-15(2,3)18-14-10-16(11-14,12-17)13-8-6-5-7-9-13/h1,5-9,14,18H,10-11H2,2-3H3.
What are the key properties of 3-(2-methylbut-3-yn-2-ylamino)-1-phenylcyclobutane-1-carbonitrile?
3-(2-methylbut-3-yn-2-ylamino)-1-phenylcyclobutane-1-carbonitrile has a molecular weight of 238.33 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbut-3-yn-2-ylamino)-1-phenylcyclobutane-1-carbonitrile is sourced from PubChem (CID 64906503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).