4-(2-adamantyloxy)aniline

C16H21NO — CID 12510284

IUPAC4-(2-adamantyloxy)aniline
SMILESNc1ccc(OC2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C16H21NO/c17-14-1-3-15(4-2-14)18-16-12-6-10-5-11(8-12)9-13(16)7-10/h1-4,10-13,16H,5-9,17H2
InChIKeyDNHVGIDWNQXXFC-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.47
Rot. Bonds2

About 4-(2-adamantyloxy)aniline

4-(2-adamantyloxy)aniline (PubChem CID 12510284) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-(2-adamantyloxy)aniline.

Molecular Properties

Compound Name4-(2-adamantyloxy)aniline
PubChem CID12510284
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name4-(2-adamantyloxy)aniline
SMILESNc1ccc(OC2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C16H21NO/c17-14-1-3-15(4-2-14)18-16-12-6-10-5-11(8-12)9-13(16)7-10/h1-4,10-13,16H,5-9,17H2
InChIKeyDNHVGIDWNQXXFC-UHFFFAOYSA-N
XLogP3.47
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-adamantyloxy)aniline?
The IUPAC name of 4-(2-adamantyloxy)aniline (CID 12510284) is 4-(2-adamantyloxy)aniline.
What is the SMILES notation for 4-(2-adamantyloxy)aniline?
The canonical SMILES for 4-(2-adamantyloxy)aniline is Nc1ccc(OC2C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of 4-(2-adamantyloxy)aniline?
The InChIKey is DNHVGIDWNQXXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c17-14-1-3-15(4-2-14)18-16-12-6-10-5-11(8-12)9-13(16)7-10/h1-4,10-13,16H,5-9,17H2.
What are the key properties of 4-(2-adamantyloxy)aniline?
4-(2-adamantyloxy)aniline has a molecular weight of 243.35 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-adamantyloxy)aniline is sourced from PubChem (CID 12510284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).