4-[1-[di(propan-2-yl)amino]ethyl]cyclohex-2-ene-1-carbonitrile

C15H26N2 — CID 175279530

IUPAC4-[1-[di(propan-2-yl)amino]ethyl]cyclohex-2-ene-1-carbonitrile
SMILESCC(C)N(C(C)C)C(C)C1C=CC(C#N)CC1
InChIInChI=1S/C15H26N2/c1-11(2)17(12(3)4)13(5)15-8-6-14(10-16)7-9-15/h6,8,11-15H,7,9H2,1-5H3
InChIKeyPMXQGQQSDRGWPE-UHFFFAOYSA-N
MW234.39 g/mol
LogP3.60
Rot. Bonds4

About 4-[1-[di(propan-2-yl)amino]ethyl]cyclohex-2-ene-1-carbonitrile

4-[1-[di(propan-2-yl)amino]ethyl]cyclohex-2-ene-1-carbonitrile (PubChem CID 175279530) has the molecular formula C15H26N2 and a molecular weight of 234.39 g/mol. Its IUPAC name is 4-[1-[di(propan-2-yl)amino]ethyl]cyclohex-2-ene-1-carbonitrile.

Molecular Properties

Compound Name4-[1-[di(propan-2-yl)amino]ethyl]cyclohex-2-ene-1-carbonitrile
PubChem CID175279530
Molecular FormulaC15H26N2
Molecular Weight234.39 g/mol
Exact Mass234.21
IUPAC Name4-[1-[di(propan-2-yl)amino]ethyl]cyclohex-2-ene-1-carbonitrile
SMILESCC(C)N(C(C)C)C(C)C1C=CC(C#N)CC1
InChIInChI=1S/C15H26N2/c1-11(2)17(12(3)4)13(5)15-8-6-14(10-16)7-9-15/h6,8,11-15H,7,9H2,1-5H3
InChIKeyPMXQGQQSDRGWPE-UHFFFAOYSA-N
XLogP3.60
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[di(propan-2-yl)amino]ethyl]cyclohex-2-ene-1-carbonitrile?
The IUPAC name of 4-[1-[di(propan-2-yl)amino]ethyl]cyclohex-2-ene-1-carbonitrile (CID 175279530) is 4-[1-[di(propan-2-yl)amino]ethyl]cyclohex-2-ene-1-carbonitrile.
What is the SMILES notation for 4-[1-[di(propan-2-yl)amino]ethyl]cyclohex-2-ene-1-carbonitrile?
The canonical SMILES for 4-[1-[di(propan-2-yl)amino]ethyl]cyclohex-2-ene-1-carbonitrile is CC(C)N(C(C)C)C(C)C1C=CC(C#N)CC1.
What is the InChIKey of 4-[1-[di(propan-2-yl)amino]ethyl]cyclohex-2-ene-1-carbonitrile?
The InChIKey is PMXQGQQSDRGWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2/c1-11(2)17(12(3)4)13(5)15-8-6-14(10-16)7-9-15/h6,8,11-15H,7,9H2,1-5H3.
What are the key properties of 4-[1-[di(propan-2-yl)amino]ethyl]cyclohex-2-ene-1-carbonitrile?
4-[1-[di(propan-2-yl)amino]ethyl]cyclohex-2-ene-1-carbonitrile has a molecular weight of 234.39 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[di(propan-2-yl)amino]ethyl]cyclohex-2-ene-1-carbonitrile is sourced from PubChem (CID 175279530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).