4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide

C13H16ClN3O — CID 66394053

IUPAC4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cl)cc1N1CC2CCC(C1)O2
InChIInChI=1S/C13H16ClN3O/c14-8-1-4-11(13(15)16)12(5-8)17-6-9-2-3-10(7-17)18-9/h1,4-5,9-10H,2-3,6-7H2,(H3,15,16)
InChIKeyIVZQJZAVRHAIKD-UHFFFAOYSA-N
MW265.74 g/mol
LogP1.99
Rot. Bonds2

About 4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide

4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide (PubChem CID 66394053) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide.

Molecular Properties

Compound Name4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide
PubChem CID66394053
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cl)cc1N1CC2CCC(C1)O2
InChIInChI=1S/C13H16ClN3O/c14-8-1-4-11(13(15)16)12(5-8)17-6-9-2-3-10(7-17)18-9/h1,4-5,9-10H,2-3,6-7H2,(H3,15,16)
InChIKeyIVZQJZAVRHAIKD-UHFFFAOYSA-N
XLogP1.99
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 51.99
H-Bond Donors ≤ 52
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

4-chloro-2-(3-methylpiperidin-1-yl)benzenecarboximidamide
CID 63094021
4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
CID 115469103
2-(4-tert-butylpiperidin-1-yl)-4-chlorobenzenecarboximidamide
CID 63094202
4-chloro-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 112625770
4-chloro-2-(2,2,6,6-tetramethylmorpholin-4-yl)benzenecarboximidamide
CID 102744111
5-chloro-2-(2,6-dimethylmorpholin-4-yl)benzenecarboximidamide
CID 62493250
3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide
CID 66391530
4-chloro-2-(3-propylpyrrolidin-1-yl)benzenecarboximidamide
CID 113417643
5-chloro-N'-hydroxy-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide
CID 77135908
4-chloro-2-(4-hydroxy-4-methylpiperidin-1-yl)benzenecarboximidamide
CID 81097859
4-chloro-2-(4-ethyl-3-methylpiperazin-1-yl)benzenecarboximidamide
CID 63611102
2-(4-tert-butylpiperazin-1-yl)-4-chlorobenzenecarboximidamide
CID 63092167

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide?
The IUPAC name of 4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide (CID 66394053) is 4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide.
What is the SMILES notation for 4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide?
The canonical SMILES for 4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(Cl)cc1N1CC2CCC(C1)O2.
What is the InChIKey of 4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide?
The InChIKey is IVZQJZAVRHAIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c14-8-1-4-11(13(15)16)12(5-8)17-6-9-2-3-10(7-17)18-9/h1,4-5,9-10H,2-3,6-7H2,(H3,15,16).
What are the key properties of 4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide?
4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide has a molecular weight of 265.74 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide is sourced from PubChem (CID 66394053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).