N,1,3-tricyclohexylbut-2-en-1-imine

C22H37N — CID 71397416

IUPACN,1,3-tricyclohexylbut-2-en-1-imine
SMILESCC(=C/C(=N\C1CCCCC1)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C22H37N/c1-18(19-11-5-2-6-12-19)17-22(20-13-7-3-8-14-20)23-21-15-9-4-10-16-21/h17,19-21H,2-16H2,1H3/b18-17?,23-22+
InChIKeyTVZIHHYRGBPAFR-LIPHJCIRSA-N
MW315.55 g/mol
LogP6.87
Rot. Bonds4

About N,1,3-tricyclohexylbut-2-en-1-imine

N,1,3-tricyclohexylbut-2-en-1-imine (PubChem CID 71397416) has the molecular formula C22H37N and a molecular weight of 315.55 g/mol. Its IUPAC name is N,1,3-tricyclohexylbut-2-en-1-imine.

Molecular Properties

Compound NameN,1,3-tricyclohexylbut-2-en-1-imine
PubChem CID71397416
Molecular FormulaC22H37N
Molecular Weight315.55 g/mol
Exact Mass315.29
IUPAC NameN,1,3-tricyclohexylbut-2-en-1-imine
SMILESCC(=C/C(=N\C1CCCCC1)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C22H37N/c1-18(19-11-5-2-6-12-19)17-22(20-13-7-3-8-14-20)23-21-15-9-4-10-16-21/h17,19-21H,2-16H2,1H3/b18-17?,23-22+
InChIKeyTVZIHHYRGBPAFR-LIPHJCIRSA-N
XLogP6.87
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.55
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,1,3-tricyclohexylbut-2-en-1-imine?
The IUPAC name of N,1,3-tricyclohexylbut-2-en-1-imine (CID 71397416) is N,1,3-tricyclohexylbut-2-en-1-imine.
What is the SMILES notation for N,1,3-tricyclohexylbut-2-en-1-imine?
The canonical SMILES for N,1,3-tricyclohexylbut-2-en-1-imine is CC(=C/C(=N\C1CCCCC1)C1CCCCC1)C1CCCCC1.
What is the InChIKey of N,1,3-tricyclohexylbut-2-en-1-imine?
The InChIKey is TVZIHHYRGBPAFR-LIPHJCIRSA-N. The full InChI is InChI=1S/C22H37N/c1-18(19-11-5-2-6-12-19)17-22(20-13-7-3-8-14-20)23-21-15-9-4-10-16-21/h17,19-21H,2-16H2,1H3/b18-17?,23-22+.
What are the key properties of N,1,3-tricyclohexylbut-2-en-1-imine?
N,1,3-tricyclohexylbut-2-en-1-imine has a molecular weight of 315.55 g/mol, XLogP of 6.87, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,1,3-tricyclohexylbut-2-en-1-imine is sourced from PubChem (CID 71397416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).