3-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-1-phenylcyclobutane-1-carbonitrile

C18H26N2O — CID 102613440

IUPAC3-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-1-phenylcyclobutane-1-carbonitrile
SMILESCC(C)(C)C(CCO)NC1CC(C#N)(c2ccccc2)C1
InChIInChI=1S/C18H26N2O/c1-17(2,3)16(9-10-21)20-15-11-18(12-15,13-19)14-7-5-4-6-8-14/h4-8,15-16,20-21H,9-12H2,1-3H3
InChIKeyWJQXZDBBDMUPMU-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.00
Rot. Bonds5

About 3-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-1-phenylcyclobutane-1-carbonitrile

3-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-1-phenylcyclobutane-1-carbonitrile (PubChem CID 102613440) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 3-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-1-phenylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-1-phenylcyclobutane-1-carbonitrile
PubChem CID102613440
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name3-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-1-phenylcyclobutane-1-carbonitrile
SMILESCC(C)(C)C(CCO)NC1CC(C#N)(c2ccccc2)C1
InChIInChI=1S/C18H26N2O/c1-17(2,3)16(9-10-21)20-15-11-18(12-15,13-19)14-7-5-4-6-8-14/h4-8,15-16,20-21H,9-12H2,1-3H3
InChIKeyWJQXZDBBDMUPMU-UHFFFAOYSA-N
XLogP3.00
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-phenyl-3-(propan-2-ylamino)cyclobutane-1-carbonitrile
CID 64904200
2-[(3-cyano-3-phenylcyclobutyl)amino]-3-methylbutanoic acid
CID 64904218
3-(4-hydroxybutylamino)-1-phenylcyclobutane-1-carbonitrile
CID 106840979
3-(2,2-dimethylpropylamino)-1-phenylcyclobutane-1-carbonitrile
CID 64905056
3-(4-hydroxypentylamino)-1-phenylcyclobutane-1-carbonitrile
CID 107270220
3-[(3-hydroxy-2-methylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile
CID 65031770
3-(hydroxyamino)-1-phenylcyclobutane-1-carbonitrile
CID 82684802
3-(2-methylpropylamino)-1-phenylcyclobutane-1-carbonitrile
CID 64904409
3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile
CID 102612783
3-anilino-1-phenylcyclobutane-1-carbonitrile
CID 64903993
3-(2-methylbut-3-yn-2-ylamino)-1-phenylcyclobutane-1-carbonitrile
CID 64906503
3-(butylamino)-1-phenylcyclobutane-1-carbonitrile
CID 64905853

Frequently Asked Questions

What is the IUPAC name of 3-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-1-phenylcyclobutane-1-carbonitrile?
The IUPAC name of 3-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-1-phenylcyclobutane-1-carbonitrile (CID 102613440) is 3-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-1-phenylcyclobutane-1-carbonitrile.
What is the SMILES notation for 3-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-1-phenylcyclobutane-1-carbonitrile?
The canonical SMILES for 3-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-1-phenylcyclobutane-1-carbonitrile is CC(C)(C)C(CCO)NC1CC(C#N)(c2ccccc2)C1.
What is the InChIKey of 3-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-1-phenylcyclobutane-1-carbonitrile?
The InChIKey is WJQXZDBBDMUPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-17(2,3)16(9-10-21)20-15-11-18(12-15,13-19)14-7-5-4-6-8-14/h4-8,15-16,20-21H,9-12H2,1-3H3.
What are the key properties of 3-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-1-phenylcyclobutane-1-carbonitrile?
3-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-1-phenylcyclobutane-1-carbonitrile has a molecular weight of 286.42 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-1-phenylcyclobutane-1-carbonitrile is sourced from PubChem (CID 102613440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).