1-(2-adamantyl)-1-(2-methylphenyl)guanidine

C18H25N3 — CID 21477373

IUPAC1-(2-adamantyl)-1-(2-methylphenyl)guanidine
SMILES[H]/N=C(\N)N(c1ccccc1C)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H25N3/c1-11-4-2-3-5-16(11)21(18(19)20)17-14-7-12-6-13(9-14)10-15(17)8-12/h2-5,12-15,17H,6-10H2,1H3,(H3,19,20)
InChIKeyKXDQNKGSPJMQSC-UHFFFAOYSA-N
MW283.42 g/mol
LogP3.52
Rot. Bonds2

About 1-(2-adamantyl)-1-(2-methylphenyl)guanidine

1-(2-adamantyl)-1-(2-methylphenyl)guanidine (PubChem CID 21477373) has the molecular formula C18H25N3 and a molecular weight of 283.42 g/mol. Its IUPAC name is 1-(2-adamantyl)-1-(2-methylphenyl)guanidine.

Molecular Properties

Compound Name1-(2-adamantyl)-1-(2-methylphenyl)guanidine
PubChem CID21477373
Molecular FormulaC18H25N3
Molecular Weight283.42 g/mol
Exact Mass283.20
IUPAC Name1-(2-adamantyl)-1-(2-methylphenyl)guanidine
SMILES[H]/N=C(\N)N(c1ccccc1C)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H25N3/c1-11-4-2-3-5-16(11)21(18(19)20)17-14-7-12-6-13(9-14)10-15(17)8-12/h2-5,12-15,17H,6-10H2,1H3,(H3,19,20)
InChIKeyKXDQNKGSPJMQSC-UHFFFAOYSA-N
XLogP3.52
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-1-(2-methylphenyl)guanidine?
The IUPAC name of 1-(2-adamantyl)-1-(2-methylphenyl)guanidine (CID 21477373) is 1-(2-adamantyl)-1-(2-methylphenyl)guanidine.
What is the SMILES notation for 1-(2-adamantyl)-1-(2-methylphenyl)guanidine?
The canonical SMILES for 1-(2-adamantyl)-1-(2-methylphenyl)guanidine is [H]/N=C(\N)N(c1ccccc1C)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 1-(2-adamantyl)-1-(2-methylphenyl)guanidine?
The InChIKey is KXDQNKGSPJMQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3/c1-11-4-2-3-5-16(11)21(18(19)20)17-14-7-12-6-13(9-14)10-15(17)8-12/h2-5,12-15,17H,6-10H2,1H3,(H3,19,20).
What are the key properties of 1-(2-adamantyl)-1-(2-methylphenyl)guanidine?
1-(2-adamantyl)-1-(2-methylphenyl)guanidine has a molecular weight of 283.42 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-1-(2-methylphenyl)guanidine is sourced from PubChem (CID 21477373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).