3-(4-chlorobut-1-ynyl)benzenecarboximidamide

C11H11ClN2 — CID 170467711

IUPAC3-(4-chlorobut-1-ynyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C#CCCCl)c1
InChIInChI=1S/C11H11ClN2/c12-7-2-1-4-9-5-3-6-10(8-9)11(13)14/h3,5-6,8H,2,7H2,(H3,13,14)
InChIKeyILRFGENPUMRULP-UHFFFAOYSA-N
MW206.68 g/mol
LogP1.95
Rot. Bonds2

About 3-(4-chlorobut-1-ynyl)benzenecarboximidamide

3-(4-chlorobut-1-ynyl)benzenecarboximidamide (PubChem CID 170467711) has the molecular formula C11H11ClN2 and a molecular weight of 206.68 g/mol. Its IUPAC name is 3-(4-chlorobut-1-ynyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-(4-chlorobut-1-ynyl)benzenecarboximidamide
PubChem CID170467711
Molecular FormulaC11H11ClN2
Molecular Weight206.68 g/mol
Exact Mass206.06
IUPAC Name3-(4-chlorobut-1-ynyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C#CCCCl)c1
InChIInChI=1S/C11H11ClN2/c12-7-2-1-4-9-5-3-6-10(8-9)11(13)14/h3,5-6,8H,2,7H2,(H3,13,14)
InChIKeyILRFGENPUMRULP-UHFFFAOYSA-N
XLogP1.95
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.68
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorobut-1-ynyl)benzenecarboximidamide
CID 170467712
1-[3-(4-chlorobut-1-ynyl)phenyl]propan-1-one
CID 170468037
3-[3-(4-chlorobut-1-ynyl)phenyl]-3-oxopropanenitrile
CID 170468388
[3-(4-chlorobut-1-ynyl)phenyl]urea
CID 170468092
3-(4-chlorobut-1-ynyl)-N,N-dimethylaniline
CID 170467787
3-cyanobenzenecarboximidamide;propan-2-ol;hydrochloride
CID 174976207
1-(4-chlorobut-1-ynyl)-3-isothiocyanatobenzene
CID 170467753
3-(2-phenoxyethoxy)benzenecarboximidamide;hydrochloride
CID 82253521
3-sulfanylbenzenecarboximidamide
CID 69159686
azanium 3-carbamimidoylbenzoate
CID 69273733
3-(3-chloro-1,2-dihydroxypropyl)benzenecarboximidamide
CID 171862004
3-(2-cyclopropylethynyl)benzenecarboximidamide;1,4-dioxan-2-ylmethanamine
CID 164858543

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobut-1-ynyl)benzenecarboximidamide?
The IUPAC name of 3-(4-chlorobut-1-ynyl)benzenecarboximidamide (CID 170467711) is 3-(4-chlorobut-1-ynyl)benzenecarboximidamide.
What is the SMILES notation for 3-(4-chlorobut-1-ynyl)benzenecarboximidamide?
The canonical SMILES for 3-(4-chlorobut-1-ynyl)benzenecarboximidamide is [H]/N=C(\N)c1cccc(C#CCCCl)c1.
What is the InChIKey of 3-(4-chlorobut-1-ynyl)benzenecarboximidamide?
The InChIKey is ILRFGENPUMRULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2/c12-7-2-1-4-9-5-3-6-10(8-9)11(13)14/h3,5-6,8H,2,7H2,(H3,13,14).
What are the key properties of 3-(4-chlorobut-1-ynyl)benzenecarboximidamide?
3-(4-chlorobut-1-ynyl)benzenecarboximidamide has a molecular weight of 206.68 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobut-1-ynyl)benzenecarboximidamide is sourced from PubChem (CID 170467711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).