4-phenyl-1-pyrrolidin-1-ylcyclohexane-1-carbonitrile

C17H22N2 — CID 43802845

IUPAC4-phenyl-1-pyrrolidin-1-ylcyclohexane-1-carbonitrile
SMILESN#CC1(N2CCCC2)CCC(c2ccccc2)CC1
InChIInChI=1S/C17H22N2/c18-14-17(19-12-4-5-13-19)10-8-16(9-11-17)15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-13H2
InChIKeyDTJGRQISVJFOEX-UHFFFAOYSA-N
MW254.38 g/mol
LogP3.70
Rot. Bonds2

About 4-phenyl-1-pyrrolidin-1-ylcyclohexane-1-carbonitrile

4-phenyl-1-pyrrolidin-1-ylcyclohexane-1-carbonitrile (PubChem CID 43802845) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 4-phenyl-1-pyrrolidin-1-ylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-phenyl-1-pyrrolidin-1-ylcyclohexane-1-carbonitrile
PubChem CID43802845
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC Name4-phenyl-1-pyrrolidin-1-ylcyclohexane-1-carbonitrile
SMILESN#CC1(N2CCCC2)CCC(c2ccccc2)CC1
InChIInChI=1S/C17H22N2/c18-14-17(19-12-4-5-13-19)10-8-16(9-11-17)15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-13H2
InChIKeyDTJGRQISVJFOEX-UHFFFAOYSA-N
XLogP3.70
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-pyrrolidin-1-ylcyclohexane-1-carbonitrile?
The IUPAC name of 4-phenyl-1-pyrrolidin-1-ylcyclohexane-1-carbonitrile (CID 43802845) is 4-phenyl-1-pyrrolidin-1-ylcyclohexane-1-carbonitrile.
What is the SMILES notation for 4-phenyl-1-pyrrolidin-1-ylcyclohexane-1-carbonitrile?
The canonical SMILES for 4-phenyl-1-pyrrolidin-1-ylcyclohexane-1-carbonitrile is N#CC1(N2CCCC2)CCC(c2ccccc2)CC1.
What is the InChIKey of 4-phenyl-1-pyrrolidin-1-ylcyclohexane-1-carbonitrile?
The InChIKey is DTJGRQISVJFOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2/c18-14-17(19-12-4-5-13-19)10-8-16(9-11-17)15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-13H2.
What are the key properties of 4-phenyl-1-pyrrolidin-1-ylcyclohexane-1-carbonitrile?
4-phenyl-1-pyrrolidin-1-ylcyclohexane-1-carbonitrile has a molecular weight of 254.38 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-pyrrolidin-1-ylcyclohexane-1-carbonitrile is sourced from PubChem (CID 43802845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).