4-(1-adamantyl)aniline

C16H21N — CID 598544

IUPAC4-(1-adamantyl)aniline
SMILESNc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C16H21N/c17-15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16/h1-4,11-13H,5-10,17H2
InChIKeyJMBDVVUBXKXCIU-UHFFFAOYSA-N
MW227.35 g/mol
LogP3.74
Rot. Bonds1

About 4-(1-adamantyl)aniline

4-(1-adamantyl)aniline (PubChem CID 598544) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is 4-(1-adamantyl)aniline.

Molecular Properties

Compound Name4-(1-adamantyl)aniline
PubChem CID598544
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name4-(1-adamantyl)aniline
SMILESNc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C16H21N/c17-15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16/h1-4,11-13H,5-10,17H2
InChIKeyJMBDVVUBXKXCIU-UHFFFAOYSA-N
XLogP3.74
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)aniline?
The IUPAC name of 4-(1-adamantyl)aniline (CID 598544) is 4-(1-adamantyl)aniline.
What is the SMILES notation for 4-(1-adamantyl)aniline?
The canonical SMILES for 4-(1-adamantyl)aniline is Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 4-(1-adamantyl)aniline?
The InChIKey is JMBDVVUBXKXCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N/c17-15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16/h1-4,11-13H,5-10,17H2.
What are the key properties of 4-(1-adamantyl)aniline?
4-(1-adamantyl)aniline has a molecular weight of 227.35 g/mol, XLogP of 3.74, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)aniline is sourced from PubChem (CID 598544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).