2-(benzylamino)-6,6-dimethylbicyclo[3.1.1]heptane-2-carbonitrile

C17H22N2 — CID 130873725

IUPAC2-(benzylamino)-6,6-dimethylbicyclo[3.1.1]heptane-2-carbonitrile
SMILESCC1(C)C2CCC(C#N)(NCc3ccccc3)C1C2
InChIInChI=1S/C17H22N2/c1-16(2)14-8-9-17(12-18,15(16)10-14)19-11-13-6-4-3-5-7-13/h3-7,14-15,19H,8-11H2,1-2H3
InChIKeyODMHZZPYYMELOI-UHFFFAOYSA-N
MW254.38 g/mol
LogP3.49
Rot. Bonds3

About 2-(benzylamino)-6,6-dimethylbicyclo[3.1.1]heptane-2-carbonitrile

2-(benzylamino)-6,6-dimethylbicyclo[3.1.1]heptane-2-carbonitrile (PubChem CID 130873725) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 2-(benzylamino)-6,6-dimethylbicyclo[3.1.1]heptane-2-carbonitrile.

Molecular Properties

Compound Name2-(benzylamino)-6,6-dimethylbicyclo[3.1.1]heptane-2-carbonitrile
PubChem CID130873725
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC Name2-(benzylamino)-6,6-dimethylbicyclo[3.1.1]heptane-2-carbonitrile
SMILESCC1(C)C2CCC(C#N)(NCc3ccccc3)C1C2
InChIInChI=1S/C17H22N2/c1-16(2)14-8-9-17(12-18,15(16)10-14)19-11-13-6-4-3-5-7-13/h3-7,14-15,19H,8-11H2,1-2H3
InChIKeyODMHZZPYYMELOI-UHFFFAOYSA-N
XLogP3.49
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-6,6-dimethylbicyclo[3.1.1]heptane-2-carbonitrile?
The IUPAC name of 2-(benzylamino)-6,6-dimethylbicyclo[3.1.1]heptane-2-carbonitrile (CID 130873725) is 2-(benzylamino)-6,6-dimethylbicyclo[3.1.1]heptane-2-carbonitrile.
What is the SMILES notation for 2-(benzylamino)-6,6-dimethylbicyclo[3.1.1]heptane-2-carbonitrile?
The canonical SMILES for 2-(benzylamino)-6,6-dimethylbicyclo[3.1.1]heptane-2-carbonitrile is CC1(C)C2CCC(C#N)(NCc3ccccc3)C1C2.
What is the InChIKey of 2-(benzylamino)-6,6-dimethylbicyclo[3.1.1]heptane-2-carbonitrile?
The InChIKey is ODMHZZPYYMELOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2/c1-16(2)14-8-9-17(12-18,15(16)10-14)19-11-13-6-4-3-5-7-13/h3-7,14-15,19H,8-11H2,1-2H3.
What are the key properties of 2-(benzylamino)-6,6-dimethylbicyclo[3.1.1]heptane-2-carbonitrile?
2-(benzylamino)-6,6-dimethylbicyclo[3.1.1]heptane-2-carbonitrile has a molecular weight of 254.38 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-6,6-dimethylbicyclo[3.1.1]heptane-2-carbonitrile is sourced from PubChem (CID 130873725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).