3-bromoadamantane-1-carboximidamide

C11H17BrN2 — CID 18373591

IUPAC3-bromoadamantane-1-carboximidamide
SMILES[H]/N=C(\N)C12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C11H17BrN2/c12-11-4-7-1-8(5-11)3-10(2-7,6-11)9(13)14/h7-8H,1-6H2,(H3,13,14)
InChIKeyXQWJMQICAWMHBF-UHFFFAOYSA-N
MW257.17 g/mol
LogP2.66
Rot. Bonds1

About 3-bromoadamantane-1-carboximidamide

3-bromoadamantane-1-carboximidamide (PubChem CID 18373591) has the molecular formula C11H17BrN2 and a molecular weight of 257.17 g/mol. Its IUPAC name is 3-bromoadamantane-1-carboximidamide.

Molecular Properties

Compound Name3-bromoadamantane-1-carboximidamide
PubChem CID18373591
Molecular FormulaC11H17BrN2
Molecular Weight257.17 g/mol
Exact Mass256.06
IUPAC Name3-bromoadamantane-1-carboximidamide
SMILES[H]/N=C(\N)C12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C11H17BrN2/c12-11-4-7-1-8(5-11)3-10(2-7,6-11)9(13)14/h7-8H,1-6H2,(H3,13,14)
InChIKeyXQWJMQICAWMHBF-UHFFFAOYSA-N
XLogP2.66
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 3-bromoadamantane-1-carboximidamide?
The IUPAC name of 3-bromoadamantane-1-carboximidamide (CID 18373591) is 3-bromoadamantane-1-carboximidamide.
What is the SMILES notation for 3-bromoadamantane-1-carboximidamide?
The canonical SMILES for 3-bromoadamantane-1-carboximidamide is [H]/N=C(\N)C12CC3CC(CC(Br)(C3)C1)C2.
What is the InChIKey of 3-bromoadamantane-1-carboximidamide?
The InChIKey is XQWJMQICAWMHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2/c12-11-4-7-1-8(5-11)3-10(2-7,6-11)9(13)14/h7-8H,1-6H2,(H3,13,14).
What are the key properties of 3-bromoadamantane-1-carboximidamide?
3-bromoadamantane-1-carboximidamide has a molecular weight of 257.17 g/mol, XLogP of 2.66, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromoadamantane-1-carboximidamide is sourced from PubChem (CID 18373591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).