4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzenecarboximidamide

C16H23N3O2 — CID 106790876

IUPAC4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2C3CCC2CC(O)C3)cc1OC
InChIInChI=1S/C16H23N3O2/c1-21-15-6-10(2-5-14(15)16(17)18)9-19-11-3-4-12(19)8-13(20)7-11/h2,5-6,11-13,20H,3-4,7-9H2,1H3,(H3,17,18)
InChIKeyNESPCNFKAHGFDA-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.47
Rot. Bonds4

About 4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzenecarboximidamide

4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzenecarboximidamide (PubChem CID 106790876) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzenecarboximidamide
PubChem CID106790876
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2C3CCC2CC(O)C3)cc1OC
InChIInChI=1S/C16H23N3O2/c1-21-15-6-10(2-5-14(15)16(17)18)9-19-11-3-4-12(19)8-13(20)7-11/h2,5-6,11-13,20H,3-4,7-9H2,1H3,(H3,17,18)
InChIKeyNESPCNFKAHGFDA-UHFFFAOYSA-N
XLogP1.47
TPSA82.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

4-[(2,4-dimethylpyrrolidin-1-yl)methyl]-2-methoxybenzenecarboximidamide
CID 106791012
2-methoxy-4-(piperidin-1-ylmethyl)benzenecarboximidamide
CID 106790530
4-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-2-methoxybenzenecarboximidamide
CID 106790819
4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzonitrile
CID 106788235
4-[(4-ethylazepan-1-yl)methyl]-2-methoxybenzenecarboximidamide
CID 106790895
5-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzonitrile
CID 65344235
2-methoxy-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarboximidamide
CID 106790715
4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-2-methoxybenzenecarboximidamide
CID 106790956
2-methoxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzenecarboximidamide
CID 106790543
4-[(3,3-dimethylpyrrolidin-1-yl)methyl]-2-methoxybenzenecarboximidamide
CID 106790941
2-methoxy-4-(methylsulfanylmethyl)benzenecarboximidamide
CID 106791936
4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-methoxybenzenecarboximidamide
CID 106791089

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzenecarboximidamide?
The IUPAC name of 4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzenecarboximidamide (CID 106790876) is 4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzenecarboximidamide.
What is the SMILES notation for 4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzenecarboximidamide?
The canonical SMILES for 4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzenecarboximidamide is [H]/N=C(\N)c1ccc(CN2C3CCC2CC(O)C3)cc1OC.
What is the InChIKey of 4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzenecarboximidamide?
The InChIKey is NESPCNFKAHGFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-21-15-6-10(2-5-14(15)16(17)18)9-19-11-3-4-12(19)8-13(20)7-11/h2,5-6,11-13,20H,3-4,7-9H2,1H3,(H3,17,18).
What are the key properties of 4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzenecarboximidamide?
4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzenecarboximidamide has a molecular weight of 289.38 g/mol, XLogP of 1.47, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzenecarboximidamide is sourced from PubChem (CID 106790876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).