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

C11H11ClN2 — CID 170467712

IUPAC4-(4-chlorobut-1-ynyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C#CCCCl)cc1
InChIInChI=1S/C11H11ClN2/c12-8-2-1-3-9-4-6-10(7-5-9)11(13)14/h4-7H,2,8H2,(H3,13,14)
InChIKeyRNNRNKFRFMTSOA-UHFFFAOYSA-N
MW206.68 g/mol
LogP1.95
Rot. Bonds2

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

4-(4-chlorobut-1-ynyl)benzenecarboximidamide (PubChem CID 170467712) has the molecular formula C11H11ClN2 and a molecular weight of 206.68 g/mol. Its IUPAC name is 4-(4-chlorobut-1-ynyl)benzenecarboximidamide.

Molecular Properties

Compound Name4-(4-chlorobut-1-ynyl)benzenecarboximidamide
PubChem CID170467712
Molecular FormulaC11H11ClN2
Molecular Weight206.68 g/mol
Exact Mass206.06
IUPAC Name4-(4-chlorobut-1-ynyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C#CCCCl)cc1
InChIInChI=1S/C11H11ClN2/c12-8-2-1-3-9-4-6-10(7-5-9)11(13)14/h4-7H,2,8H2,(H3,13,14)
InChIKeyRNNRNKFRFMTSOA-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

3-(4-chlorobut-1-ynyl)benzenecarboximidamide
CID 170467711
4-[3-(4-methylphenyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404821
4-[3-[4-(4-chlorobenzoyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 18405041
[4-(4-chlorobut-1-ynyl)phenyl]-trimethylsilane
CID 170467968
4-[4-(4-chlorobut-1-ynyl)phenoxy]aniline
CID 170468687
4-(3-chloroprop-1-enyl)benzenecarboximidamide
CID 169477282
2-[4-(4-chlorobut-1-ynyl)phenoxy]ethanol
CID 170468023
4-(hydroxymethyl)benzenecarboximidamide;hydrochloride
CID 15597453
4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride
CID 44573593
4-[2-(3,4-dichlorophenoxy)ethoxy]benzenecarboximidamide
CID 61301174
2-chloro-N-[4-(4-chlorobut-1-ynyl)phenyl]acetamide
CID 170468384
4-aminobenzenecarboximidamide;ethane
CID 142339418

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobut-1-ynyl)benzenecarboximidamide?
The IUPAC name of 4-(4-chlorobut-1-ynyl)benzenecarboximidamide (CID 170467712) is 4-(4-chlorobut-1-ynyl)benzenecarboximidamide.
What is the SMILES notation for 4-(4-chlorobut-1-ynyl)benzenecarboximidamide?
The canonical SMILES for 4-(4-chlorobut-1-ynyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(C#CCCCl)cc1.
What is the InChIKey of 4-(4-chlorobut-1-ynyl)benzenecarboximidamide?
The InChIKey is RNNRNKFRFMTSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2/c12-8-2-1-3-9-4-6-10(7-5-9)11(13)14/h4-7H,2,8H2,(H3,13,14).
What are the key properties of 4-(4-chlorobut-1-ynyl)benzenecarboximidamide?
4-(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 4-(4-chlorobut-1-ynyl)benzenecarboximidamide is sourced from PubChem (CID 170467712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).