2-[3-[2-(2-adamantyl)ethoxy]phenyl]ethanamine

C20H29NO — CID 67520630

IUPAC2-[3-[2-(2-adamantyl)ethoxy]phenyl]ethanamine
SMILESNCCc1cccc(OCCC2C3CC4CC(C3)CC2C4)c1
InChIInChI=1S/C20H29NO/c21-6-4-14-2-1-3-19(13-14)22-7-5-20-17-9-15-8-16(11-17)12-18(20)10-15/h1-3,13,15-18,20H,4-12,21H2
InChIKeyJITGWQMUECGSCQ-UHFFFAOYSA-N
MW299.46 g/mol
LogP4.03
Rot. Bonds6

About 2-[3-[2-(2-adamantyl)ethoxy]phenyl]ethanamine

2-[3-[2-(2-adamantyl)ethoxy]phenyl]ethanamine (PubChem CID 67520630) has the molecular formula C20H29NO and a molecular weight of 299.46 g/mol. Its IUPAC name is 2-[3-[2-(2-adamantyl)ethoxy]phenyl]ethanamine.

Molecular Properties

Compound Name2-[3-[2-(2-adamantyl)ethoxy]phenyl]ethanamine
PubChem CID67520630
Molecular FormulaC20H29NO
Molecular Weight299.46 g/mol
Exact Mass299.22
IUPAC Name2-[3-[2-(2-adamantyl)ethoxy]phenyl]ethanamine
SMILESNCCc1cccc(OCCC2C3CC4CC(C3)CC2C4)c1
InChIInChI=1S/C20H29NO/c21-6-4-14-2-1-3-19(13-14)22-7-5-20-17-9-15-8-16(11-17)12-18(20)10-15/h1-3,13,15-18,20H,4-12,21H2
InChIKeyJITGWQMUECGSCQ-UHFFFAOYSA-N
XLogP4.03
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2-adamantyl)ethoxy]phenyl]ethanamine?
The IUPAC name of 2-[3-[2-(2-adamantyl)ethoxy]phenyl]ethanamine (CID 67520630) is 2-[3-[2-(2-adamantyl)ethoxy]phenyl]ethanamine.
What is the SMILES notation for 2-[3-[2-(2-adamantyl)ethoxy]phenyl]ethanamine?
The canonical SMILES for 2-[3-[2-(2-adamantyl)ethoxy]phenyl]ethanamine is NCCc1cccc(OCCC2C3CC4CC(C3)CC2C4)c1.
What is the InChIKey of 2-[3-[2-(2-adamantyl)ethoxy]phenyl]ethanamine?
The InChIKey is JITGWQMUECGSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO/c21-6-4-14-2-1-3-19(13-14)22-7-5-20-17-9-15-8-16(11-17)12-18(20)10-15/h1-3,13,15-18,20H,4-12,21H2.
What are the key properties of 2-[3-[2-(2-adamantyl)ethoxy]phenyl]ethanamine?
2-[3-[2-(2-adamantyl)ethoxy]phenyl]ethanamine has a molecular weight of 299.46 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2-adamantyl)ethoxy]phenyl]ethanamine is sourced from PubChem (CID 67520630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).