2-[(3R,5S)-3,5-dimethyl-1-adamantyl]guanidine

C13H23N3 — CID 46742334

IUPAC2-[(3R,5S)-3,5-dimethyl-1-adamantyl]guanidine
SMILESC[C@]12CC3CC(N=C(N)N)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C13H23N3/c1-11-3-9-4-12(2,6-11)8-13(5-9,7-11)16-10(14)15/h9H,3-8H2,1-2H3,(H4,14,15,16)/t9?,11-,12+,13?
InChIKeyBPAJVQXJSNNFEJ-QGVZIFMBSA-N
MW221.35 g/mol
LogP2.01
Rot. Bonds1

About 2-[(3R,5S)-3,5-dimethyl-1-adamantyl]guanidine

2-[(3R,5S)-3,5-dimethyl-1-adamantyl]guanidine (PubChem CID 46742334) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is 2-[(3R,5S)-3,5-dimethyl-1-adamantyl]guanidine.

Molecular Properties

Compound Name2-[(3R,5S)-3,5-dimethyl-1-adamantyl]guanidine
PubChem CID46742334
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC Name2-[(3R,5S)-3,5-dimethyl-1-adamantyl]guanidine
SMILESC[C@]12CC3CC(N=C(N)N)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C13H23N3/c1-11-3-9-4-12(2,6-11)8-13(5-9,7-11)16-10(14)15/h9H,3-8H2,1-2H3,(H4,14,15,16)/t9?,11-,12+,13?
InChIKeyBPAJVQXJSNNFEJ-QGVZIFMBSA-N
XLogP2.01
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 52.01
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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Related Compounds

1-(1-Adamantylmethyl)guanidine
CID 23009798
1-(1-Adamantyl)guanidine
CID 3314089
1-Adamantylguanidine hydrochloride
CID 70696519
2-(1-Adamantyl)-1-(diaminomethylidene)guanidine
CID 4350234
N-(1-Adamantyl)imidodicarbonimidic diamide dihydrochloride
CID 45053525
2-(1-Adamantyl)-1-carbamimidoylguanidine
CID 176519857
N-(adamantan-1-yl)-1-carbamimidamidomethanimidamide hydrochloride
CID 138039690
N-[2-(3,5-dimethyl-1-adamantyl)ethyl]gua-nidine
CID 21869081
2-(3-Fluoro-1-adamantyl)guanidine
CID 58192768
3,5-Dimethyl-1-adamantylguanidine hydrochloride
CID 44120600
3,5-Dimethyl-1-adamantylguanidine
CID 44120601
2-(4-Fluoro-1-adamantyl)guanidine
CID 51038902

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S)-3,5-dimethyl-1-adamantyl]guanidine?
The IUPAC name of 2-[(3R,5S)-3,5-dimethyl-1-adamantyl]guanidine (CID 46742334) is 2-[(3R,5S)-3,5-dimethyl-1-adamantyl]guanidine.
What is the SMILES notation for 2-[(3R,5S)-3,5-dimethyl-1-adamantyl]guanidine?
The canonical SMILES for 2-[(3R,5S)-3,5-dimethyl-1-adamantyl]guanidine is C[C@]12CC3CC(N=C(N)N)(C1)C[C@@](C)(C3)C2.
What is the InChIKey of 2-[(3R,5S)-3,5-dimethyl-1-adamantyl]guanidine?
The InChIKey is BPAJVQXJSNNFEJ-QGVZIFMBSA-N. The full InChI is InChI=1S/C13H23N3/c1-11-3-9-4-12(2,6-11)8-13(5-9,7-11)16-10(14)15/h9H,3-8H2,1-2H3,(H4,14,15,16)/t9?,11-,12+,13?.
What are the key properties of 2-[(3R,5S)-3,5-dimethyl-1-adamantyl]guanidine?
2-[(3R,5S)-3,5-dimethyl-1-adamantyl]guanidine has a molecular weight of 221.35 g/mol, XLogP of 2.01, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5S)-3,5-dimethyl-1-adamantyl]guanidine is sourced from PubChem (CID 46742334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).