2-[3-(benzylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile

C18H19N3 — CID 2323401

IUPAC2-[3-(benzylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
SMILESCC1(C)CC(NCc2ccccc2)=CC(=C(C#N)C#N)C1
InChIInChI=1S/C18H19N3/c1-18(2)9-15(16(11-19)12-20)8-17(10-18)21-13-14-6-4-3-5-7-14/h3-8,21H,9-10,13H2,1-2H3
InChIKeyXRMJDHXMTLKGMI-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.82
Rot. Bonds3

About 2-[3-(benzylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile

2-[3-(benzylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 2323401) has the molecular formula C18H19N3 and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-[3-(benzylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-(benzylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
PubChem CID2323401
Molecular FormulaC18H19N3
Molecular Weight277.37 g/mol
Exact Mass277.16
IUPAC Name2-[3-(benzylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
SMILESCC1(C)CC(NCc2ccccc2)=CC(=C(C#N)C#N)C1
InChIInChI=1S/C18H19N3/c1-18(2)9-15(16(11-19)12-20)8-17(10-18)21-13-14-6-4-3-5-7-14/h3-8,21H,9-10,13H2,1-2H3
InChIKeyXRMJDHXMTLKGMI-UHFFFAOYSA-N
XLogP3.82
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The IUPAC name of 2-[3-(benzylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile (CID 2323401) is 2-[3-(benzylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-(benzylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-(benzylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile is CC1(C)CC(NCc2ccccc2)=CC(=C(C#N)C#N)C1.
What is the InChIKey of 2-[3-(benzylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The InChIKey is XRMJDHXMTLKGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3/c1-18(2)9-15(16(11-19)12-20)8-17(10-18)21-13-14-6-4-3-5-7-14/h3-8,21H,9-10,13H2,1-2H3.
What are the key properties of 2-[3-(benzylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
2-[3-(benzylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 277.37 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 2323401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).