N-[2-(1-adamantyloxy)ethyl]aniline

C18H25NO — CID 133064887

IUPACN-[2-(1-adamantyloxy)ethyl]aniline
SMILESc1ccc(NCCOC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C18H25NO/c1-2-4-17(5-3-1)19-6-7-20-18-11-14-8-15(12-18)10-16(9-14)13-18/h1-5,14-16,19H,6-13H2
InChIKeyMRKGWJSMNSRPHQ-UHFFFAOYSA-N
MW271.40 g/mol
LogP4.08
Rot. Bonds5

About N-[2-(1-adamantyloxy)ethyl]aniline

N-[2-(1-adamantyloxy)ethyl]aniline (PubChem CID 133064887) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is N-[2-(1-adamantyloxy)ethyl]aniline.

Molecular Properties

Compound NameN-[2-(1-adamantyloxy)ethyl]aniline
PubChem CID133064887
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC NameN-[2-(1-adamantyloxy)ethyl]aniline
SMILESc1ccc(NCCOC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C18H25NO/c1-2-4-17(5-3-1)19-6-7-20-18-11-14-8-15(12-18)10-16(9-14)13-18/h1-5,14-16,19H,6-13H2
InChIKeyMRKGWJSMNSRPHQ-UHFFFAOYSA-N
XLogP4.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 54.08
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 N-[2-(1-adamantyloxy)ethyl]aniline?
The IUPAC name of N-[2-(1-adamantyloxy)ethyl]aniline (CID 133064887) is N-[2-(1-adamantyloxy)ethyl]aniline.
What is the SMILES notation for N-[2-(1-adamantyloxy)ethyl]aniline?
The canonical SMILES for N-[2-(1-adamantyloxy)ethyl]aniline is c1ccc(NCCOC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N-[2-(1-adamantyloxy)ethyl]aniline?
The InChIKey is MRKGWJSMNSRPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO/c1-2-4-17(5-3-1)19-6-7-20-18-11-14-8-15(12-18)10-16(9-14)13-18/h1-5,14-16,19H,6-13H2.
What are the key properties of N-[2-(1-adamantyloxy)ethyl]aniline?
N-[2-(1-adamantyloxy)ethyl]aniline has a molecular weight of 271.40 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantyloxy)ethyl]aniline is sourced from PubChem (CID 133064887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).