3-chloro-4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzenecarboximidamide

C15H20ClN3O — CID 102667935

IUPAC3-chloro-4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2C3CCC2CC(O)C3)c(Cl)c1
InChIInChI=1S/C15H20ClN3O/c16-14-5-9(15(17)18)1-2-10(14)8-19-11-3-4-12(19)7-13(20)6-11/h1-2,5,11-13,20H,3-4,6-8H2,(H3,17,18)
InChIKeyVDQBJHXJKTZPAO-UHFFFAOYSA-N
MW293.80 g/mol
LogP2.11
Rot. Bonds3

About 3-chloro-4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzenecarboximidamide

3-chloro-4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzenecarboximidamide (PubChem CID 102667935) has the molecular formula C15H20ClN3O and a molecular weight of 293.80 g/mol. Its IUPAC name is 3-chloro-4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzenecarboximidamide
PubChem CID102667935
Molecular FormulaC15H20ClN3O
Molecular Weight293.80 g/mol
Exact Mass293.13
IUPAC Name3-chloro-4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2C3CCC2CC(O)C3)c(Cl)c1
InChIInChI=1S/C15H20ClN3O/c16-14-5-9(15(17)18)1-2-10(14)8-19-11-3-4-12(19)7-13(20)6-11/h1-2,5,11-13,20H,3-4,6-8H2,(H3,17,18)
InChIKeyVDQBJHXJKTZPAO-UHFFFAOYSA-N
XLogP2.11
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 52.11
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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Related Compounds

3-chloro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 102667905
3-chloro-4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]benzenecarboximidamide
CID 102667822
3-chloro-4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 102667964
3-chloro-4-[(4-ethylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 102667805
3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 102667918
3-chloro-4-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 102667960
3-chloro-4-[(4-methoxypiperidin-1-yl)methyl]benzenecarboximidamide
CID 102667756
3-chloro-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 102667955
8-[(2-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 63769607
3-chloro-4-(hydroxymethyl)benzenecarboximidamide
CID 102668142
3-chloro-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 102668019
3-chloro-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzenecarboximidamide
CID 102667769

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzenecarboximidamide?
The IUPAC name of 3-chloro-4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzenecarboximidamide (CID 102667935) is 3-chloro-4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzenecarboximidamide?
The canonical SMILES for 3-chloro-4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CN2C3CCC2CC(O)C3)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzenecarboximidamide?
The InChIKey is VDQBJHXJKTZPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O/c16-14-5-9(15(17)18)1-2-10(14)8-19-11-3-4-12(19)7-13(20)6-11/h1-2,5,11-13,20H,3-4,6-8H2,(H3,17,18).
What are the key properties of 3-chloro-4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzenecarboximidamide?
3-chloro-4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzenecarboximidamide has a molecular weight of 293.80 g/mol, XLogP of 2.11, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzenecarboximidamide is sourced from PubChem (CID 102667935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).