3-(2,2-dimethylpropylamino)-1-phenylcyclobutane-1-carbonitrile

C16H22N2 — CID 64905056

IUPAC3-(2,2-dimethylpropylamino)-1-phenylcyclobutane-1-carbonitrile
SMILESCC(C)(C)CNC1CC(C#N)(c2ccccc2)C1
InChIInChI=1S/C16H22N2/c1-15(2,3)12-18-14-9-16(10-14,11-17)13-7-5-4-6-8-13/h4-8,14,18H,9-10,12H2,1-3H3
InChIKeyLZJYRZOEOABDBG-UHFFFAOYSA-N
MW242.37 g/mol
LogP3.25
Rot. Bonds3

About 3-(2,2-dimethylpropylamino)-1-phenylcyclobutane-1-carbonitrile

3-(2,2-dimethylpropylamino)-1-phenylcyclobutane-1-carbonitrile (PubChem CID 64905056) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 3-(2,2-dimethylpropylamino)-1-phenylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-(2,2-dimethylpropylamino)-1-phenylcyclobutane-1-carbonitrile
PubChem CID64905056
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name3-(2,2-dimethylpropylamino)-1-phenylcyclobutane-1-carbonitrile
SMILESCC(C)(C)CNC1CC(C#N)(c2ccccc2)C1
InChIInChI=1S/C16H22N2/c1-15(2,3)12-18-14-9-16(10-14,11-17)13-7-5-4-6-8-13/h4-8,14,18H,9-10,12H2,1-3H3
InChIKeyLZJYRZOEOABDBG-UHFFFAOYSA-N
XLogP3.25
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropylamino)-1-phenylcyclobutane-1-carbonitrile?
The IUPAC name of 3-(2,2-dimethylpropylamino)-1-phenylcyclobutane-1-carbonitrile (CID 64905056) is 3-(2,2-dimethylpropylamino)-1-phenylcyclobutane-1-carbonitrile.
What is the SMILES notation for 3-(2,2-dimethylpropylamino)-1-phenylcyclobutane-1-carbonitrile?
The canonical SMILES for 3-(2,2-dimethylpropylamino)-1-phenylcyclobutane-1-carbonitrile is CC(C)(C)CNC1CC(C#N)(c2ccccc2)C1.
What is the InChIKey of 3-(2,2-dimethylpropylamino)-1-phenylcyclobutane-1-carbonitrile?
The InChIKey is LZJYRZOEOABDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2/c1-15(2,3)12-18-14-9-16(10-14,11-17)13-7-5-4-6-8-13/h4-8,14,18H,9-10,12H2,1-3H3.
What are the key properties of 3-(2,2-dimethylpropylamino)-1-phenylcyclobutane-1-carbonitrile?
3-(2,2-dimethylpropylamino)-1-phenylcyclobutane-1-carbonitrile has a molecular weight of 242.37 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropylamino)-1-phenylcyclobutane-1-carbonitrile is sourced from PubChem (CID 64905056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).