1-[1-(1-adamantyl)ethyl]-3-amino-2-methylguanidine

C14H26N4 — CID 104881931

IUPAC1-[1-(1-adamantyl)ethyl]-3-amino-2-methylguanidine
SMILESC/N=C(\NN)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H26N4/c1-9(17-13(16-2)18-15)14-6-10-3-11(7-14)5-12(4-10)8-14/h9-12H,3-8,15H2,1-2H3,(H2,16,17,18)
InChIKeyHVSOCWQEEBZNRG-UHFFFAOYSA-N
MW250.39 g/mol
LogP1.63
Rot. Bonds2

About 1-[1-(1-adamantyl)ethyl]-3-amino-2-methylguanidine

1-[1-(1-adamantyl)ethyl]-3-amino-2-methylguanidine (PubChem CID 104881931) has the molecular formula C14H26N4 and a molecular weight of 250.39 g/mol. Its IUPAC name is 1-[1-(1-adamantyl)ethyl]-3-amino-2-methylguanidine.

Molecular Properties

Compound Name1-[1-(1-adamantyl)ethyl]-3-amino-2-methylguanidine
PubChem CID104881931
Molecular FormulaC14H26N4
Molecular Weight250.39 g/mol
Exact Mass250.22
IUPAC Name1-[1-(1-adamantyl)ethyl]-3-amino-2-methylguanidine
SMILESC/N=C(\NN)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H26N4/c1-9(17-13(16-2)18-15)14-6-10-3-11(7-14)5-12(4-10)8-14/h9-12H,3-8,15H2,1-2H3,(H2,16,17,18)
InChIKeyHVSOCWQEEBZNRG-UHFFFAOYSA-N
XLogP1.63
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-adamantyl)ethyl]-3-amino-2-methylguanidine?
The IUPAC name of 1-[1-(1-adamantyl)ethyl]-3-amino-2-methylguanidine (CID 104881931) is 1-[1-(1-adamantyl)ethyl]-3-amino-2-methylguanidine.
What is the SMILES notation for 1-[1-(1-adamantyl)ethyl]-3-amino-2-methylguanidine?
The canonical SMILES for 1-[1-(1-adamantyl)ethyl]-3-amino-2-methylguanidine is C/N=C(\NN)NC(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[1-(1-adamantyl)ethyl]-3-amino-2-methylguanidine?
The InChIKey is HVSOCWQEEBZNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4/c1-9(17-13(16-2)18-15)14-6-10-3-11(7-14)5-12(4-10)8-14/h9-12H,3-8,15H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-[1-(1-adamantyl)ethyl]-3-amino-2-methylguanidine?
1-[1-(1-adamantyl)ethyl]-3-amino-2-methylguanidine has a molecular weight of 250.39 g/mol, XLogP of 1.63, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-adamantyl)ethyl]-3-amino-2-methylguanidine is sourced from PubChem (CID 104881931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).