4-(azocan-1-yl)-3-chlorobenzenecarboximidamide

C14H20ClN3 — CID 63088884

IUPAC4-(azocan-1-yl)-3-chlorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCCCCCC2)c(Cl)c1
InChIInChI=1S/C14H20ClN3/c15-12-10-11(14(16)17)6-7-13(12)18-8-4-2-1-3-5-9-18/h6-7,10H,1-5,8-9H2,(H3,16,17)
InChIKeyKQTFOFFIZKEEGZ-UHFFFAOYSA-N
MW265.79 g/mol
LogP3.39
Rot. Bonds2

About 4-(azocan-1-yl)-3-chlorobenzenecarboximidamide

4-(azocan-1-yl)-3-chlorobenzenecarboximidamide (PubChem CID 63088884) has the molecular formula C14H20ClN3 and a molecular weight of 265.79 g/mol. Its IUPAC name is 4-(azocan-1-yl)-3-chlorobenzenecarboximidamide.

Molecular Properties

Compound Name4-(azocan-1-yl)-3-chlorobenzenecarboximidamide
PubChem CID63088884
Molecular FormulaC14H20ClN3
Molecular Weight265.79 g/mol
Exact Mass265.13
IUPAC Name4-(azocan-1-yl)-3-chlorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCCCCCC2)c(Cl)c1
InChIInChI=1S/C14H20ClN3/c15-12-10-11(14(16)17)6-7-13(12)18-8-4-2-1-3-5-9-18/h6-7,10H,1-5,8-9H2,(H3,16,17)
InChIKeyKQTFOFFIZKEEGZ-UHFFFAOYSA-N
XLogP3.39
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.79
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(4-hydroxypiperidin-1-yl)benzenecarboximidamide
CID 63087893
3-chloro-4-(3,4-dihydroxypyrrolidin-1-yl)benzenecarboximidamide
CID 106669767
3-chloro-4-(4-methylpiperidin-1-yl)benzenecarboximidamide
CID 63088218
3-chloro-4-(4-ethylpiperidin-1-yl)benzenecarboximidamide
CID 63088065
3-chloro-4-piperidin-1-ylbenzenecarbothioamide
CID 63087102
3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]benzenecarboximidamide
CID 63089228
3-chloro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzenecarboximidamide
CID 114678801
3-chloro-4-[4-(2-hydroxyethoxy)piperidin-1-yl]benzenecarboximidamide
CID 82696027
4-(azocan-1-yl)-3-chlorobenzoic acid
CID 63088316
3-chloro-4-piperidin-1-ylbenzoic acid
CID 18956231
3-chloro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 64598339
3-chloro-4-(3-ethyl-4-methylpiperazin-1-yl)benzenecarboximidamide
CID 63609196

Frequently Asked Questions

What is the IUPAC name of 4-(azocan-1-yl)-3-chlorobenzenecarboximidamide?
The IUPAC name of 4-(azocan-1-yl)-3-chlorobenzenecarboximidamide (CID 63088884) is 4-(azocan-1-yl)-3-chlorobenzenecarboximidamide.
What is the SMILES notation for 4-(azocan-1-yl)-3-chlorobenzenecarboximidamide?
The canonical SMILES for 4-(azocan-1-yl)-3-chlorobenzenecarboximidamide is [H]/N=C(\N)c1ccc(N2CCCCCCC2)c(Cl)c1.
What is the InChIKey of 4-(azocan-1-yl)-3-chlorobenzenecarboximidamide?
The InChIKey is KQTFOFFIZKEEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3/c15-12-10-11(14(16)17)6-7-13(12)18-8-4-2-1-3-5-9-18/h6-7,10H,1-5,8-9H2,(H3,16,17).
What are the key properties of 4-(azocan-1-yl)-3-chlorobenzenecarboximidamide?
4-(azocan-1-yl)-3-chlorobenzenecarboximidamide has a molecular weight of 265.79 g/mol, XLogP of 3.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azocan-1-yl)-3-chlorobenzenecarboximidamide is sourced from PubChem (CID 63088884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).