2-chloro-6-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide

C14H18ClN3O — CID 63762400

IUPAC2-chloro-6-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(Cl)cccc1N1C2CCC1CC(O)C2
InChIInChI=1S/C14H18ClN3O/c15-11-2-1-3-12(13(11)14(16)17)18-8-4-5-9(18)7-10(19)6-8/h1-3,8-10,19H,4-7H2,(H3,16,17)
InChIKeyOJZKDPDAEKVJNI-UHFFFAOYSA-N
MW279.77 g/mol
LogP2.12
Rot. Bonds2

About 2-chloro-6-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide

2-chloro-6-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide (PubChem CID 63762400) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 2-chloro-6-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide.

Molecular Properties

Compound Name2-chloro-6-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide
PubChem CID63762400
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name2-chloro-6-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(Cl)cccc1N1C2CCC1CC(O)C2
InChIInChI=1S/C14H18ClN3O/c15-11-2-1-3-12(13(11)14(16)17)18-8-4-5-9(18)7-10(19)6-8/h1-3,8-10,19H,4-7H2,(H3,16,17)
InChIKeyOJZKDPDAEKVJNI-UHFFFAOYSA-N
XLogP2.12
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.12
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide?
The IUPAC name of 2-chloro-6-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide (CID 63762400) is 2-chloro-6-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide.
What is the SMILES notation for 2-chloro-6-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide?
The canonical SMILES for 2-chloro-6-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide is [H]/N=C(\N)c1c(Cl)cccc1N1C2CCC1CC(O)C2.
What is the InChIKey of 2-chloro-6-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide?
The InChIKey is OJZKDPDAEKVJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c15-11-2-1-3-12(13(11)14(16)17)18-8-4-5-9(18)7-10(19)6-8/h1-3,8-10,19H,4-7H2,(H3,16,17).
What are the key properties of 2-chloro-6-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide?
2-chloro-6-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide has a molecular weight of 279.77 g/mol, XLogP of 2.12, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide is sourced from PubChem (CID 63762400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).