2-(1-adamantylcarbamoyloxy)ethyl-phenylazanium

C19H27N2O2+ — CID 7060496

IUPAC2-(1-adamantylcarbamoyloxy)ethyl-phenylazanium
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)OCC[NH2+]c1ccccc1
InChIInChI=1S/C19H26N2O2/c22-18(23-7-6-20-17-4-2-1-3-5-17)21-19-11-14-8-15(12-19)10-16(9-14)13-19/h1-5,14-16,20H,6-13H2,(H,21,22)/p+1
InChIKeyPEALDHFPXHQDSS-UHFFFAOYSA-O
MW315.44 g/mol
LogP2.58
Rot. Bonds5

About 2-(1-adamantylcarbamoyloxy)ethyl-phenylazanium

2-(1-adamantylcarbamoyloxy)ethyl-phenylazanium (PubChem CID 7060496) has the molecular formula C19H27N2O2+ and a molecular weight of 315.44 g/mol. Its IUPAC name is 2-(1-adamantylcarbamoyloxy)ethyl-phenylazanium.

Molecular Properties

Compound Name2-(1-adamantylcarbamoyloxy)ethyl-phenylazanium
PubChem CID7060496
Molecular FormulaC19H27N2O2+
Molecular Weight315.44 g/mol
Exact Mass315.21
IUPAC Name2-(1-adamantylcarbamoyloxy)ethyl-phenylazanium
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)OCC[NH2+]c1ccccc1
InChIInChI=1S/C19H26N2O2/c22-18(23-7-6-20-17-4-2-1-3-5-17)21-19-11-14-8-15(12-19)10-16(9-14)13-19/h1-5,14-16,20H,6-13H2,(H,21,22)/p+1
InChIKeyPEALDHFPXHQDSS-UHFFFAOYSA-O
XLogP2.58
TPSA54.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylcarbamoyloxy)ethyl-phenylazanium?
The IUPAC name of 2-(1-adamantylcarbamoyloxy)ethyl-phenylazanium (CID 7060496) is 2-(1-adamantylcarbamoyloxy)ethyl-phenylazanium.
What is the SMILES notation for 2-(1-adamantylcarbamoyloxy)ethyl-phenylazanium?
The canonical SMILES for 2-(1-adamantylcarbamoyloxy)ethyl-phenylazanium is O=C(NC12CC3CC(CC(C3)C1)C2)OCC[NH2+]c1ccccc1.
What is the InChIKey of 2-(1-adamantylcarbamoyloxy)ethyl-phenylazanium?
The InChIKey is PEALDHFPXHQDSS-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H26N2O2/c22-18(23-7-6-20-17-4-2-1-3-5-17)21-19-11-14-8-15(12-19)10-16(9-14)13-19/h1-5,14-16,20H,6-13H2,(H,21,22)/p+1.
What are the key properties of 2-(1-adamantylcarbamoyloxy)ethyl-phenylazanium?
2-(1-adamantylcarbamoyloxy)ethyl-phenylazanium has a molecular weight of 315.44 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylcarbamoyloxy)ethyl-phenylazanium is sourced from PubChem (CID 7060496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).