1-(1-adamantyl)ethoxy-naphthalen-2-ylmethanamine

C23H29NO — CID 123491354

IUPAC1-(1-adamantyl)ethoxy-naphthalen-2-ylmethanamine
SMILESCC(OC(N)c1ccc2ccccc2c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H29NO/c1-15(23-12-16-8-17(13-23)10-18(9-16)14-23)25-22(24)21-7-6-19-4-2-3-5-20(19)11-21/h2-7,11,15-18,22H,8-10,12-14,24H2,1H3
InChIKeyOCGJEQBBGFEHQT-UHFFFAOYSA-N
MW335.49 g/mol
LogP5.42
Rot. Bonds4

About 1-(1-adamantyl)ethoxy-naphthalen-2-ylmethanamine

1-(1-adamantyl)ethoxy-naphthalen-2-ylmethanamine (PubChem CID 123491354) has the molecular formula C23H29NO and a molecular weight of 335.49 g/mol. Its IUPAC name is 1-(1-adamantyl)ethoxy-naphthalen-2-ylmethanamine.

Molecular Properties

Compound Name1-(1-adamantyl)ethoxy-naphthalen-2-ylmethanamine
PubChem CID123491354
Molecular FormulaC23H29NO
Molecular Weight335.49 g/mol
Exact Mass335.22
IUPAC Name1-(1-adamantyl)ethoxy-naphthalen-2-ylmethanamine
SMILESCC(OC(N)c1ccc2ccccc2c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H29NO/c1-15(23-12-16-8-17(13-23)10-18(9-16)14-23)25-22(24)21-7-6-19-4-2-3-5-20(19)11-21/h2-7,11,15-18,22H,8-10,12-14,24H2,1H3
InChIKeyOCGJEQBBGFEHQT-UHFFFAOYSA-N
XLogP5.42
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.49
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)ethoxy-naphthalen-2-ylmethanamine?
The IUPAC name of 1-(1-adamantyl)ethoxy-naphthalen-2-ylmethanamine (CID 123491354) is 1-(1-adamantyl)ethoxy-naphthalen-2-ylmethanamine.
What is the SMILES notation for 1-(1-adamantyl)ethoxy-naphthalen-2-ylmethanamine?
The canonical SMILES for 1-(1-adamantyl)ethoxy-naphthalen-2-ylmethanamine is CC(OC(N)c1ccc2ccccc2c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)ethoxy-naphthalen-2-ylmethanamine?
The InChIKey is OCGJEQBBGFEHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO/c1-15(23-12-16-8-17(13-23)10-18(9-16)14-23)25-22(24)21-7-6-19-4-2-3-5-20(19)11-21/h2-7,11,15-18,22H,8-10,12-14,24H2,1H3.
What are the key properties of 1-(1-adamantyl)ethoxy-naphthalen-2-ylmethanamine?
1-(1-adamantyl)ethoxy-naphthalen-2-ylmethanamine has a molecular weight of 335.49 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)ethoxy-naphthalen-2-ylmethanamine is sourced from PubChem (CID 123491354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).