2-[(1-adamantylamino)methyl]prop-2-enoic acid

C14H21NO2 — CID 103231293

IUPAC2-[(1-adamantylamino)methyl]prop-2-enoic acid
SMILESC=C(CNC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C14H21NO2/c1-9(13(16)17)8-15-14-5-10-2-11(6-14)4-12(3-10)7-14/h10-12,15H,1-8H2,(H,16,17)
InChIKeyRJPCTFIZNIKLTF-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.19
Rot. Bonds4

About 2-[(1-adamantylamino)methyl]prop-2-enoic acid

2-[(1-adamantylamino)methyl]prop-2-enoic acid (PubChem CID 103231293) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-[(1-adamantylamino)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(1-adamantylamino)methyl]prop-2-enoic acid
PubChem CID103231293
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name2-[(1-adamantylamino)methyl]prop-2-enoic acid
SMILESC=C(CNC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C14H21NO2/c1-9(13(16)17)8-15-14-5-10-2-11(6-14)4-12(3-10)7-14/h10-12,15H,1-8H2,(H,16,17)
InChIKeyRJPCTFIZNIKLTF-UHFFFAOYSA-N
XLogP2.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-adamantylamino)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(1-adamantylamino)methyl]prop-2-enoic acid (CID 103231293) is 2-[(1-adamantylamino)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(1-adamantylamino)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(1-adamantylamino)methyl]prop-2-enoic acid is C=C(CNC12CC3CC(CC(C3)C1)C2)C(=O)O.
What is the InChIKey of 2-[(1-adamantylamino)methyl]prop-2-enoic acid?
The InChIKey is RJPCTFIZNIKLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-9(13(16)17)8-15-14-5-10-2-11(6-14)4-12(3-10)7-14/h10-12,15H,1-8H2,(H,16,17).
What are the key properties of 2-[(1-adamantylamino)methyl]prop-2-enoic acid?
2-[(1-adamantylamino)methyl]prop-2-enoic acid has a molecular weight of 235.33 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-adamantylamino)methyl]prop-2-enoic acid is sourced from PubChem (CID 103231293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).