3-[(3-hydroxy-2-methylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile

C15H20N2O — CID 65031770

IUPAC3-[(3-hydroxy-2-methylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile
SMILESCC(CO)CNC1CC(C#N)(c2ccccc2)C1
InChIInChI=1S/C15H20N2O/c1-12(10-18)9-17-14-7-15(8-14,11-16)13-5-3-2-4-6-13/h2-6,12,14,17-18H,7-10H2,1H3
InChIKeyAIWXAZFAPGCTBN-UHFFFAOYSA-N
MW244.34 g/mol
LogP1.83
Rot. Bonds5

About 3-[(3-hydroxy-2-methylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile

3-[(3-hydroxy-2-methylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile (PubChem CID 65031770) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 3-[(3-hydroxy-2-methylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-[(3-hydroxy-2-methylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile
PubChem CID65031770
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name3-[(3-hydroxy-2-methylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile
SMILESCC(CO)CNC1CC(C#N)(c2ccccc2)C1
InChIInChI=1S/C15H20N2O/c1-12(10-18)9-17-14-7-15(8-14,11-16)13-5-3-2-4-6-13/h2-6,12,14,17-18H,7-10H2,1H3
InChIKeyAIWXAZFAPGCTBN-UHFFFAOYSA-N
XLogP1.83
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxy-2-methylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile?
The IUPAC name of 3-[(3-hydroxy-2-methylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile (CID 65031770) is 3-[(3-hydroxy-2-methylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile.
What is the SMILES notation for 3-[(3-hydroxy-2-methylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile?
The canonical SMILES for 3-[(3-hydroxy-2-methylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile is CC(CO)CNC1CC(C#N)(c2ccccc2)C1.
What is the InChIKey of 3-[(3-hydroxy-2-methylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile?
The InChIKey is AIWXAZFAPGCTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-12(10-18)9-17-14-7-15(8-14,11-16)13-5-3-2-4-6-13/h2-6,12,14,17-18H,7-10H2,1H3.
What are the key properties of 3-[(3-hydroxy-2-methylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile?
3-[(3-hydroxy-2-methylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile has a molecular weight of 244.34 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxy-2-methylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile is sourced from PubChem (CID 65031770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).