4-[2-[4-[2-(4-aminocyclohexyl)ethyl]cyclohex-2-en-1-yl]ethyl]-N-(4-methylcyclohexyl)cyclohex-2-en-1-amine

C29H50N2 — CID 90309821

IUPAC4-[2-[4-[2-(4-aminocyclohexyl)ethyl]cyclohex-2-en-1-yl]ethyl]-N-(4-methylcyclohexyl)cyclohex-2-en-1-amine
SMILESCC1CCC(NC2C=CC(CCC3C=CC(CCC4CCC(N)CC4)CC3)CC2)CC1
InChIInChI=1S/C29H50N2/c1-22-2-18-28(19-3-22)31-29-20-14-26(15-21-29)11-9-24-6-4-23(5-7-24)8-10-25-12-16-27(30)17-13-25/h4,6,14,20,22-29,31H,2-3,5,7-13,15-19,21,30H2,1H3
InChIKeyWWXMXXWGLGIQJW-UHFFFAOYSA-N
MW426.73 g/mol
LogP7.15
Rot. Bonds8

About 4-[2-[4-[2-(4-aminocyclohexyl)ethyl]cyclohex-2-en-1-yl]ethyl]-N-(4-methylcyclohexyl)cyclohex-2-en-1-amine

4-[2-[4-[2-(4-aminocyclohexyl)ethyl]cyclohex-2-en-1-yl]ethyl]-N-(4-methylcyclohexyl)cyclohex-2-en-1-amine (PubChem CID 90309821) has the molecular formula C29H50N2 and a molecular weight of 426.73 g/mol. Its IUPAC name is 4-[2-[4-[2-(4-aminocyclohexyl)ethyl]cyclohex-2-en-1-yl]ethyl]-N-(4-methylcyclohexyl)cyclohex-2-en-1-amine.

Molecular Properties

Compound Name4-[2-[4-[2-(4-aminocyclohexyl)ethyl]cyclohex-2-en-1-yl]ethyl]-N-(4-methylcyclohexyl)cyclohex-2-en-1-amine
PubChem CID90309821
Molecular FormulaC29H50N2
Molecular Weight426.73 g/mol
Exact Mass426.40
IUPAC Name4-[2-[4-[2-(4-aminocyclohexyl)ethyl]cyclohex-2-en-1-yl]ethyl]-N-(4-methylcyclohexyl)cyclohex-2-en-1-amine
SMILESCC1CCC(NC2C=CC(CCC3C=CC(CCC4CCC(N)CC4)CC3)CC2)CC1
InChIInChI=1S/C29H50N2/c1-22-2-18-28(19-3-22)31-29-20-14-26(15-21-29)11-9-24-6-4-23(5-7-24)8-10-25-12-16-27(30)17-13-25/h4,6,14,20,22-29,31H,2-3,5,7-13,15-19,21,30H2,1H3
InChIKeyWWXMXXWGLGIQJW-UHFFFAOYSA-N
XLogP7.15
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 57.15
H-Bond Donors ≤ 52
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-[2-[4-[2-(4-aminocyclohexyl)ethyl]cyclohex-2-en-1-yl]ethyl]-N-(4-methylcyclohexyl)cyclohex-2-en-1-amine?
The IUPAC name of 4-[2-[4-[2-(4-aminocyclohexyl)ethyl]cyclohex-2-en-1-yl]ethyl]-N-(4-methylcyclohexyl)cyclohex-2-en-1-amine (CID 90309821) is 4-[2-[4-[2-(4-aminocyclohexyl)ethyl]cyclohex-2-en-1-yl]ethyl]-N-(4-methylcyclohexyl)cyclohex-2-en-1-amine.
What is the SMILES notation for 4-[2-[4-[2-(4-aminocyclohexyl)ethyl]cyclohex-2-en-1-yl]ethyl]-N-(4-methylcyclohexyl)cyclohex-2-en-1-amine?
The canonical SMILES for 4-[2-[4-[2-(4-aminocyclohexyl)ethyl]cyclohex-2-en-1-yl]ethyl]-N-(4-methylcyclohexyl)cyclohex-2-en-1-amine is CC1CCC(NC2C=CC(CCC3C=CC(CCC4CCC(N)CC4)CC3)CC2)CC1.
What is the InChIKey of 4-[2-[4-[2-(4-aminocyclohexyl)ethyl]cyclohex-2-en-1-yl]ethyl]-N-(4-methylcyclohexyl)cyclohex-2-en-1-amine?
The InChIKey is WWXMXXWGLGIQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50N2/c1-22-2-18-28(19-3-22)31-29-20-14-26(15-21-29)11-9-24-6-4-23(5-7-24)8-10-25-12-16-27(30)17-13-25/h4,6,14,20,22-29,31H,2-3,5,7-13,15-19,21,30H2,1H3.
What are the key properties of 4-[2-[4-[2-(4-aminocyclohexyl)ethyl]cyclohex-2-en-1-yl]ethyl]-N-(4-methylcyclohexyl)cyclohex-2-en-1-amine?
4-[2-[4-[2-(4-aminocyclohexyl)ethyl]cyclohex-2-en-1-yl]ethyl]-N-(4-methylcyclohexyl)cyclohex-2-en-1-amine has a molecular weight of 426.73 g/mol, XLogP of 7.15, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-(4-aminocyclohexyl)ethyl]cyclohex-2-en-1-yl]ethyl]-N-(4-methylcyclohexyl)cyclohex-2-en-1-amine is sourced from PubChem (CID 90309821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).