(2E)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetonitrile

C14H22N2 — CID 122545992

IUPAC(2E)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetonitrile
SMILESCCC(C)NC1=C/C(=C/C#N)CC(C)(C)C1
InChIInChI=1S/C14H22N2/c1-5-11(2)16-13-8-12(6-7-15)9-14(3,4)10-13/h6,8,11,16H,5,9-10H2,1-4H3/b12-6-
InChIKeySWKCZNHIXBLSIC-SDQBBNPISA-N
MW218.34 g/mol
LogP3.53
Rot. Bonds3

About (2E)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetonitrile

(2E)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetonitrile (PubChem CID 122545992) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is (2E)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetonitrile
PubChem CID122545992
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC Name(2E)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetonitrile
SMILESCCC(C)NC1=C/C(=C/C#N)CC(C)(C)C1
InChIInChI=1S/C14H22N2/c1-5-11(2)16-13-8-12(6-7-15)9-14(3,4)10-13/h6,8,11,16H,5,9-10H2,1-4H3/b12-6-
InChIKeySWKCZNHIXBLSIC-SDQBBNPISA-N
XLogP3.53
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetonitrile?
The IUPAC name of (2E)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetonitrile (CID 122545992) is (2E)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetonitrile.
What is the SMILES notation for (2E)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetonitrile?
The canonical SMILES for (2E)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetonitrile is CCC(C)NC1=C/C(=C/C#N)CC(C)(C)C1.
What is the InChIKey of (2E)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetonitrile?
The InChIKey is SWKCZNHIXBLSIC-SDQBBNPISA-N. The full InChI is InChI=1S/C14H22N2/c1-5-11(2)16-13-8-12(6-7-15)9-14(3,4)10-13/h6,8,11,16H,5,9-10H2,1-4H3/b12-6-.
What are the key properties of (2E)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetonitrile?
(2E)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetonitrile has a molecular weight of 218.34 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetonitrile is sourced from PubChem (CID 122545992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).