1-adamantyl 2,5-diaminobenzoate

C17H22N2O2 — CID 141391560

IUPAC1-adamantyl 2,5-diaminobenzoate
SMILESNc1ccc(N)c(C(=O)OC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C17H22N2O2/c18-13-1-2-15(19)14(6-13)16(20)21-17-7-10-3-11(8-17)5-12(4-10)9-17/h1-2,6,10-12H,3-5,7-9,18-19H2
InChIKeyOZNJUXDPRXKFPS-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.98
Rot. Bonds2

About 1-adamantyl 2,5-diaminobenzoate

1-adamantyl 2,5-diaminobenzoate (PubChem CID 141391560) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 1-adamantyl 2,5-diaminobenzoate.

Molecular Properties

Compound Name1-adamantyl 2,5-diaminobenzoate
PubChem CID141391560
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name1-adamantyl 2,5-diaminobenzoate
SMILESNc1ccc(N)c(C(=O)OC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C17H22N2O2/c18-13-1-2-15(19)14(6-13)16(20)21-17-7-10-3-11(8-17)5-12(4-10)9-17/h1-2,6,10-12H,3-5,7-9,18-19H2
InChIKeyOZNJUXDPRXKFPS-UHFFFAOYSA-N
XLogP2.98
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 2,5-diaminobenzoate?
The IUPAC name of 1-adamantyl 2,5-diaminobenzoate (CID 141391560) is 1-adamantyl 2,5-diaminobenzoate.
What is the SMILES notation for 1-adamantyl 2,5-diaminobenzoate?
The canonical SMILES for 1-adamantyl 2,5-diaminobenzoate is Nc1ccc(N)c(C(=O)OC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 1-adamantyl 2,5-diaminobenzoate?
The InChIKey is OZNJUXDPRXKFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c18-13-1-2-15(19)14(6-13)16(20)21-17-7-10-3-11(8-17)5-12(4-10)9-17/h1-2,6,10-12H,3-5,7-9,18-19H2.
What are the key properties of 1-adamantyl 2,5-diaminobenzoate?
1-adamantyl 2,5-diaminobenzoate has a molecular weight of 286.37 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 2,5-diaminobenzoate is sourced from PubChem (CID 141391560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).