N'-(1-adamantyl)-N-(3,7-dimethyloctyl)ethane-1,2-diamine

C22H42N2 — CID 46203484

IUPACN'-(1-adamantyl)-N-(3,7-dimethyloctyl)ethane-1,2-diamine
SMILESCC(C)CCCC(C)CCNCCNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H42N2/c1-17(2)5-4-6-18(3)7-8-23-9-10-24-22-14-19-11-20(15-22)13-21(12-19)16-22/h17-21,23-24H,4-16H2,1-3H3
InChIKeyRCCJBGBGOFXTKU-UHFFFAOYSA-N
MW334.59 g/mol
LogP4.99
Rot. Bonds11

About N'-(1-adamantyl)-N-(3,7-dimethyloctyl)ethane-1,2-diamine

N'-(1-adamantyl)-N-(3,7-dimethyloctyl)ethane-1,2-diamine (PubChem CID 46203484) has the molecular formula C22H42N2 and a molecular weight of 334.59 g/mol. Its IUPAC name is N'-(1-adamantyl)-N-(3,7-dimethyloctyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(1-adamantyl)-N-(3,7-dimethyloctyl)ethane-1,2-diamine
PubChem CID46203484
Molecular FormulaC22H42N2
Molecular Weight334.59 g/mol
Exact Mass334.33
IUPAC NameN'-(1-adamantyl)-N-(3,7-dimethyloctyl)ethane-1,2-diamine
SMILESCC(C)CCCC(C)CCNCCNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H42N2/c1-17(2)5-4-6-18(3)7-8-23-9-10-24-22-14-19-11-20(15-22)13-21(12-19)16-22/h17-21,23-24H,4-16H2,1-3H3
InChIKeyRCCJBGBGOFXTKU-UHFFFAOYSA-N
XLogP4.99
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.59
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(1-adamantyl)-N-(3,7-dimethyloctyl)ethane-1,2-diamine?
The IUPAC name of N'-(1-adamantyl)-N-(3,7-dimethyloctyl)ethane-1,2-diamine (CID 46203484) is N'-(1-adamantyl)-N-(3,7-dimethyloctyl)ethane-1,2-diamine.
What is the SMILES notation for N'-(1-adamantyl)-N-(3,7-dimethyloctyl)ethane-1,2-diamine?
The canonical SMILES for N'-(1-adamantyl)-N-(3,7-dimethyloctyl)ethane-1,2-diamine is CC(C)CCCC(C)CCNCCNC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N'-(1-adamantyl)-N-(3,7-dimethyloctyl)ethane-1,2-diamine?
The InChIKey is RCCJBGBGOFXTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N2/c1-17(2)5-4-6-18(3)7-8-23-9-10-24-22-14-19-11-20(15-22)13-21(12-19)16-22/h17-21,23-24H,4-16H2,1-3H3.
What are the key properties of N'-(1-adamantyl)-N-(3,7-dimethyloctyl)ethane-1,2-diamine?
N'-(1-adamantyl)-N-(3,7-dimethyloctyl)ethane-1,2-diamine has a molecular weight of 334.59 g/mol, XLogP of 4.99, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-adamantyl)-N-(3,7-dimethyloctyl)ethane-1,2-diamine is sourced from PubChem (CID 46203484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).