5-(aminomethyl)-N-[2-[(3,5-dimethyl-1-adamantyl)oxy]ethyl]-1,3,4-oxadiazol-2-amine

C17H28N4O2 — CID 137337841

IUPAC5-(aminomethyl)-N-[2-[(3,5-dimethyl-1-adamantyl)oxy]ethyl]-1,3,4-oxadiazol-2-amine
SMILESCC12CC3CC(C)(C1)CC(OCCNc1nnc(CN)o1)(C3)C2
InChIInChI=1S/C17H28N4O2/c1-15-5-12-6-16(2,9-15)11-17(7-12,10-15)22-4-3-19-14-21-20-13(8-18)23-14/h12H,3-11,18H2,1-2H3,(H,19,21)
InChIKeyNPTXTVRUYIHAHK-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.71
Rot. Bonds6

About 5-(aminomethyl)-N-[2-[(3,5-dimethyl-1-adamantyl)oxy]ethyl]-1,3,4-oxadiazol-2-amine

5-(aminomethyl)-N-[2-[(3,5-dimethyl-1-adamantyl)oxy]ethyl]-1,3,4-oxadiazol-2-amine (PubChem CID 137337841) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 5-(aminomethyl)-N-[2-[(3,5-dimethyl-1-adamantyl)oxy]ethyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(aminomethyl)-N-[2-[(3,5-dimethyl-1-adamantyl)oxy]ethyl]-1,3,4-oxadiazol-2-amine
PubChem CID137337841
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name5-(aminomethyl)-N-[2-[(3,5-dimethyl-1-adamantyl)oxy]ethyl]-1,3,4-oxadiazol-2-amine
SMILESCC12CC3CC(C)(C1)CC(OCCNc1nnc(CN)o1)(C3)C2
InChIInChI=1S/C17H28N4O2/c1-15-5-12-6-16(2,9-15)11-17(7-12,10-15)22-4-3-19-14-21-20-13(8-18)23-14/h12H,3-11,18H2,1-2H3,(H,19,21)
InChIKeyNPTXTVRUYIHAHK-UHFFFAOYSA-N
XLogP2.71
TPSA86.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dimethyl-1-adamantyl)-5-(methylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106962943
N-[3-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]amino]propyl]methanesulfonamide
CID 106332569
3-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]amino]-N-(2-methoxyethyl)propanamide
CID 106964385
5-(aminomethyl)-N-(2-methoxy-2-methylpropyl)-1,3,4-oxadiazol-2-amine
CID 106964958
5-(aminomethyl)-N-(3,3-dimethylcyclohexyl)-1,3,4-oxadiazol-2-amine
CID 106963483
5-(2-aminoethyl)-N-[2-(3-methylbutoxy)ethyl]-1,3,4-oxadiazol-2-amine
CID 106959660
5-[(2-methoxyethylamino)methyl]-N-(2-methylsulfonylethyl)-1,3,4-oxadiazol-2-amine
CID 106969617
5-(aminomethyl)-N-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-1,3,4-oxadiazol-2-amine
CID 137340686
N-[2-(2-methoxyethoxy)ethyl]-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106970247
5-(aminomethyl)-N-(2,2-dimethylcyclohexyl)-1,3,4-oxadiazol-2-amine
CID 106962960
5-(aminomethyl)-N-[3-(2-propoxyphenyl)propyl]-1,3,4-oxadiazol-2-amine
CID 137341427
N-(2-ethoxyethyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106966006

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-[2-[(3,5-dimethyl-1-adamantyl)oxy]ethyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(aminomethyl)-N-[2-[(3,5-dimethyl-1-adamantyl)oxy]ethyl]-1,3,4-oxadiazol-2-amine (CID 137337841) is 5-(aminomethyl)-N-[2-[(3,5-dimethyl-1-adamantyl)oxy]ethyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(aminomethyl)-N-[2-[(3,5-dimethyl-1-adamantyl)oxy]ethyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(aminomethyl)-N-[2-[(3,5-dimethyl-1-adamantyl)oxy]ethyl]-1,3,4-oxadiazol-2-amine is CC12CC3CC(C)(C1)CC(OCCNc1nnc(CN)o1)(C3)C2.
What is the InChIKey of 5-(aminomethyl)-N-[2-[(3,5-dimethyl-1-adamantyl)oxy]ethyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is NPTXTVRUYIHAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-15-5-12-6-16(2,9-15)11-17(7-12,10-15)22-4-3-19-14-21-20-13(8-18)23-14/h12H,3-11,18H2,1-2H3,(H,19,21).
What are the key properties of 5-(aminomethyl)-N-[2-[(3,5-dimethyl-1-adamantyl)oxy]ethyl]-1,3,4-oxadiazol-2-amine?
5-(aminomethyl)-N-[2-[(3,5-dimethyl-1-adamantyl)oxy]ethyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 320.44 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-N-[2-[(3,5-dimethyl-1-adamantyl)oxy]ethyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 137337841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).