2-[3-[3-(1-adamantyl)propoxy]phenyl]ethanamine

C21H31NO — CID 67520172

IUPAC2-[3-[3-(1-adamantyl)propoxy]phenyl]ethanamine
SMILESNCCc1cccc(OCCCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C21H31NO/c22-7-5-16-3-1-4-20(12-16)23-8-2-6-21-13-17-9-18(14-21)11-19(10-17)15-21/h1,3-4,12,17-19H,2,5-11,13-15,22H2
InChIKeyZXGMXFQTJQAFFS-UHFFFAOYSA-N
MW313.49 g/mol
LogP4.56
Rot. Bonds7

About 2-[3-[3-(1-adamantyl)propoxy]phenyl]ethanamine

2-[3-[3-(1-adamantyl)propoxy]phenyl]ethanamine (PubChem CID 67520172) has the molecular formula C21H31NO and a molecular weight of 313.49 g/mol. Its IUPAC name is 2-[3-[3-(1-adamantyl)propoxy]phenyl]ethanamine.

Molecular Properties

Compound Name2-[3-[3-(1-adamantyl)propoxy]phenyl]ethanamine
PubChem CID67520172
Molecular FormulaC21H31NO
Molecular Weight313.49 g/mol
Exact Mass313.24
IUPAC Name2-[3-[3-(1-adamantyl)propoxy]phenyl]ethanamine
SMILESNCCc1cccc(OCCCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C21H31NO/c22-7-5-16-3-1-4-20(12-16)23-8-2-6-21-13-17-9-18(14-21)11-19(10-17)15-21/h1,3-4,12,17-19H,2,5-11,13-15,22H2
InChIKeyZXGMXFQTJQAFFS-UHFFFAOYSA-N
XLogP4.56
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 54.56
H-Bond Donors ≤ 51
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 2-[3-[3-(1-adamantyl)propoxy]phenyl]ethanamine?
The IUPAC name of 2-[3-[3-(1-adamantyl)propoxy]phenyl]ethanamine (CID 67520172) is 2-[3-[3-(1-adamantyl)propoxy]phenyl]ethanamine.
What is the SMILES notation for 2-[3-[3-(1-adamantyl)propoxy]phenyl]ethanamine?
The canonical SMILES for 2-[3-[3-(1-adamantyl)propoxy]phenyl]ethanamine is NCCc1cccc(OCCCC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 2-[3-[3-(1-adamantyl)propoxy]phenyl]ethanamine?
The InChIKey is ZXGMXFQTJQAFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO/c22-7-5-16-3-1-4-20(12-16)23-8-2-6-21-13-17-9-18(14-21)11-19(10-17)15-21/h1,3-4,12,17-19H,2,5-11,13-15,22H2.
What are the key properties of 2-[3-[3-(1-adamantyl)propoxy]phenyl]ethanamine?
2-[3-[3-(1-adamantyl)propoxy]phenyl]ethanamine has a molecular weight of 313.49 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(1-adamantyl)propoxy]phenyl]ethanamine is sourced from PubChem (CID 67520172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).