2-[[1-(1-adamantyl)ethylamino]methyl]prop-2-enoic acid

C16H25NO2 — CID 103231598

IUPAC2-[[1-(1-adamantyl)ethylamino]methyl]prop-2-enoic acid
SMILESC=C(CNC(C)C12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C16H25NO2/c1-10(15(18)19)9-17-11(2)16-6-12-3-13(7-16)5-14(4-12)8-16/h11-14,17H,1,3-9H2,2H3,(H,18,19)
InChIKeyNJAXMWASZAMOCM-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.82
Rot. Bonds5

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

2-[[1-(1-adamantyl)ethylamino]methyl]prop-2-enoic acid (PubChem CID 103231598) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-[[1-(1-adamantyl)ethylamino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[1-(1-adamantyl)ethylamino]methyl]prop-2-enoic acid
PubChem CID103231598
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name2-[[1-(1-adamantyl)ethylamino]methyl]prop-2-enoic acid
SMILESC=C(CNC(C)C12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C16H25NO2/c1-10(15(18)19)9-17-11(2)16-6-12-3-13(7-16)5-14(4-12)8-16/h11-14,17H,1,3-9H2,2H3,(H,18,19)
InChIKeyNJAXMWASZAMOCM-UHFFFAOYSA-N
XLogP2.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.82
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-(1-adamantyl)ethylamino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[1-(1-adamantyl)ethylamino]methyl]prop-2-enoic acid (CID 103231598) is 2-[[1-(1-adamantyl)ethylamino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[1-(1-adamantyl)ethylamino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[1-(1-adamantyl)ethylamino]methyl]prop-2-enoic acid is C=C(CNC(C)C12CC3CC(CC(C3)C1)C2)C(=O)O.
What is the InChIKey of 2-[[1-(1-adamantyl)ethylamino]methyl]prop-2-enoic acid?
The InChIKey is NJAXMWASZAMOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-10(15(18)19)9-17-11(2)16-6-12-3-13(7-16)5-14(4-12)8-16/h11-14,17H,1,3-9H2,2H3,(H,18,19).
What are the key properties of 2-[[1-(1-adamantyl)ethylamino]methyl]prop-2-enoic acid?
2-[[1-(1-adamantyl)ethylamino]methyl]prop-2-enoic acid has a molecular weight of 263.38 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1-adamantyl)ethylamino]methyl]prop-2-enoic acid is sourced from PubChem (CID 103231598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).