N-[2-(7,11-dimethyl-3-bicyclo[8.1.1]dodecanyl)ethoxymethyl]-2-ethylbutan-1-amine

C23H45NO — CID 123558660

IUPACN-[2-(7,11-dimethyl-3-bicyclo[8.1.1]dodecanyl)ethoxymethyl]-2-ethylbutan-1-amine
SMILESCCC(CC)CNCOCCC1CCCC(C)CCC2CC(C1)C2C
InChIInChI=1S/C23H45NO/c1-5-20(6-2)16-24-17-25-13-12-21-9-7-8-18(3)10-11-22-15-23(14-21)19(22)4/h18-24H,5-17H2,1-4H3
InChIKeyRFJQWJHSHRAFRH-UHFFFAOYSA-N
MW351.62 g/mol
LogP6.26
Rot. Bonds9

About N-[2-(7,11-dimethyl-3-bicyclo[8.1.1]dodecanyl)ethoxymethyl]-2-ethylbutan-1-amine

N-[2-(7,11-dimethyl-3-bicyclo[8.1.1]dodecanyl)ethoxymethyl]-2-ethylbutan-1-amine (PubChem CID 123558660) has the molecular formula C23H45NO and a molecular weight of 351.62 g/mol. Its IUPAC name is N-[2-(7,11-dimethyl-3-bicyclo[8.1.1]dodecanyl)ethoxymethyl]-2-ethylbutan-1-amine.

Molecular Properties

Compound NameN-[2-(7,11-dimethyl-3-bicyclo[8.1.1]dodecanyl)ethoxymethyl]-2-ethylbutan-1-amine
PubChem CID123558660
Molecular FormulaC23H45NO
Molecular Weight351.62 g/mol
Exact Mass351.35
IUPAC NameN-[2-(7,11-dimethyl-3-bicyclo[8.1.1]dodecanyl)ethoxymethyl]-2-ethylbutan-1-amine
SMILESCCC(CC)CNCOCCC1CCCC(C)CCC2CC(C1)C2C
InChIInChI=1S/C23H45NO/c1-5-20(6-2)16-24-17-25-13-12-21-9-7-8-18(3)10-11-22-15-23(14-21)19(22)4/h18-24H,5-17H2,1-4H3
InChIKeyRFJQWJHSHRAFRH-UHFFFAOYSA-N
XLogP6.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.62
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(7,11-dimethyl-3-bicyclo[8.1.1]dodecanyl)ethoxymethyl]-2-ethylbutan-1-amine?
The IUPAC name of N-[2-(7,11-dimethyl-3-bicyclo[8.1.1]dodecanyl)ethoxymethyl]-2-ethylbutan-1-amine (CID 123558660) is N-[2-(7,11-dimethyl-3-bicyclo[8.1.1]dodecanyl)ethoxymethyl]-2-ethylbutan-1-amine.
What is the SMILES notation for N-[2-(7,11-dimethyl-3-bicyclo[8.1.1]dodecanyl)ethoxymethyl]-2-ethylbutan-1-amine?
The canonical SMILES for N-[2-(7,11-dimethyl-3-bicyclo[8.1.1]dodecanyl)ethoxymethyl]-2-ethylbutan-1-amine is CCC(CC)CNCOCCC1CCCC(C)CCC2CC(C1)C2C.
What is the InChIKey of N-[2-(7,11-dimethyl-3-bicyclo[8.1.1]dodecanyl)ethoxymethyl]-2-ethylbutan-1-amine?
The InChIKey is RFJQWJHSHRAFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45NO/c1-5-20(6-2)16-24-17-25-13-12-21-9-7-8-18(3)10-11-22-15-23(14-21)19(22)4/h18-24H,5-17H2,1-4H3.
What are the key properties of N-[2-(7,11-dimethyl-3-bicyclo[8.1.1]dodecanyl)ethoxymethyl]-2-ethylbutan-1-amine?
N-[2-(7,11-dimethyl-3-bicyclo[8.1.1]dodecanyl)ethoxymethyl]-2-ethylbutan-1-amine has a molecular weight of 351.62 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7,11-dimethyl-3-bicyclo[8.1.1]dodecanyl)ethoxymethyl]-2-ethylbutan-1-amine is sourced from PubChem (CID 123558660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).