3-(1-adamantylamino)-N'-hydroxypropanimidamide

C13H23N3O — CID 77025402

IUPAC3-(1-adamantylamino)-N'-hydroxypropanimidamide
SMILESNC(CCNC12CC3CC(CC(C3)C1)C2)=NO
InChIInChI=1S/C13H23N3O/c14-12(16-17)1-2-15-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11,15,17H,1-8H2,(H2,14,16)
InChIKeyPTUZUYCVRWESEA-UHFFFAOYSA-N
MW237.35 g/mol
LogP1.68
Rot. Bonds4

About 3-(1-adamantylamino)-N'-hydroxypropanimidamide

3-(1-adamantylamino)-N'-hydroxypropanimidamide (PubChem CID 77025402) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 3-(1-adamantylamino)-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-(1-adamantylamino)-N'-hydroxypropanimidamide
PubChem CID77025402
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name3-(1-adamantylamino)-N'-hydroxypropanimidamide
SMILESNC(CCNC12CC3CC(CC(C3)C1)C2)=NO
InChIInChI=1S/C13H23N3O/c14-12(16-17)1-2-15-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11,15,17H,1-8H2,(H2,14,16)
InChIKeyPTUZUYCVRWESEA-UHFFFAOYSA-N
XLogP1.68
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 3-(1-adamantylamino)-N'-hydroxypropanimidamide?
The IUPAC name of 3-(1-adamantylamino)-N'-hydroxypropanimidamide (CID 77025402) is 3-(1-adamantylamino)-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-(1-adamantylamino)-N'-hydroxypropanimidamide?
The canonical SMILES for 3-(1-adamantylamino)-N'-hydroxypropanimidamide is NC(CCNC12CC3CC(CC(C3)C1)C2)=NO.
What is the InChIKey of 3-(1-adamantylamino)-N'-hydroxypropanimidamide?
The InChIKey is PTUZUYCVRWESEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c14-12(16-17)1-2-15-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11,15,17H,1-8H2,(H2,14,16).
What are the key properties of 3-(1-adamantylamino)-N'-hydroxypropanimidamide?
3-(1-adamantylamino)-N'-hydroxypropanimidamide has a molecular weight of 237.35 g/mol, XLogP of 1.68, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantylamino)-N'-hydroxypropanimidamide is sourced from PubChem (CID 77025402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).