1-(1-adamantyl)-2-methylguanidine;hydrochloride

C12H22ClN3 — CID 170901489

IUPAC1-(1-adamantyl)-2-methylguanidine;hydrochloride
SMILESC/N=C(\N)NC12CC3CC(CC(C3)C1)C2.Cl
InChIInChI=1S/C12H21N3.ClH/c1-14-11(13)15-12-5-8-2-9(6-12)4-10(3-8)7-12;/h8-10H,2-7H2,1H3,(H3,13,14,15);1H
InChIKeyXQRLPMMLXMVXKV-UHFFFAOYSA-N
MW243.78 g/mol
LogP1.91
Rot. Bonds1

About 1-(1-adamantyl)-2-methylguanidine;hydrochloride

1-(1-adamantyl)-2-methylguanidine;hydrochloride (PubChem CID 170901489) has the molecular formula C12H22ClN3 and a molecular weight of 243.78 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-methylguanidine;hydrochloride.

Molecular Properties

Compound Name1-(1-adamantyl)-2-methylguanidine;hydrochloride
PubChem CID170901489
Molecular FormulaC12H22ClN3
Molecular Weight243.78 g/mol
Exact Mass243.15
IUPAC Name1-(1-adamantyl)-2-methylguanidine;hydrochloride
SMILESC/N=C(\N)NC12CC3CC(CC(C3)C1)C2.Cl
InChIInChI=1S/C12H21N3.ClH/c1-14-11(13)15-12-5-8-2-9(6-12)4-10(3-8)7-12;/h8-10H,2-7H2,1H3,(H3,13,14,15);1H
InChIKeyXQRLPMMLXMVXKV-UHFFFAOYSA-N
XLogP1.91
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.78
LogP ≤ 51.91
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-(1-adamantyl)-2-methylguanidine;hydrochloride?
The IUPAC name of 1-(1-adamantyl)-2-methylguanidine;hydrochloride (CID 170901489) is 1-(1-adamantyl)-2-methylguanidine;hydrochloride.
What is the SMILES notation for 1-(1-adamantyl)-2-methylguanidine;hydrochloride?
The canonical SMILES for 1-(1-adamantyl)-2-methylguanidine;hydrochloride is C/N=C(\N)NC12CC3CC(CC(C3)C1)C2.Cl.
What is the InChIKey of 1-(1-adamantyl)-2-methylguanidine;hydrochloride?
The InChIKey is XQRLPMMLXMVXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3.ClH/c1-14-11(13)15-12-5-8-2-9(6-12)4-10(3-8)7-12;/h8-10H,2-7H2,1H3,(H3,13,14,15);1H.
What are the key properties of 1-(1-adamantyl)-2-methylguanidine;hydrochloride?
1-(1-adamantyl)-2-methylguanidine;hydrochloride has a molecular weight of 243.78 g/mol, XLogP of 1.91, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-methylguanidine;hydrochloride is sourced from PubChem (CID 170901489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).