N,N'-diamino-5-chloro-2-(1-hydroxybutyl)benzenecarboximidamide

C11H17ClN4O — CID 167061866

IUPACN,N'-diamino-5-chloro-2-(1-hydroxybutyl)benzenecarboximidamide
SMILESCCCC(O)c1ccc(Cl)cc1/C(=N/N)NN
InChIInChI=1S/C11H17ClN4O/c1-2-3-10(17)8-5-4-7(12)6-9(8)11(15-13)16-14/h4-6,10,17H,2-3,13-14H2,1H3,(H,15,16)
InChIKeyKCFMPUXUKHQETB-UHFFFAOYSA-N
MW256.74 g/mol
LogP1.26
Rot. Bonds4

About N,N'-diamino-5-chloro-2-(1-hydroxybutyl)benzenecarboximidamide

N,N'-diamino-5-chloro-2-(1-hydroxybutyl)benzenecarboximidamide (PubChem CID 167061866) has the molecular formula C11H17ClN4O and a molecular weight of 256.74 g/mol. Its IUPAC name is N,N'-diamino-5-chloro-2-(1-hydroxybutyl)benzenecarboximidamide.

Molecular Properties

Compound NameN,N'-diamino-5-chloro-2-(1-hydroxybutyl)benzenecarboximidamide
PubChem CID167061866
Molecular FormulaC11H17ClN4O
Molecular Weight256.74 g/mol
Exact Mass256.11
IUPAC NameN,N'-diamino-5-chloro-2-(1-hydroxybutyl)benzenecarboximidamide
SMILESCCCC(O)c1ccc(Cl)cc1/C(=N/N)NN
InChIInChI=1S/C11H17ClN4O/c1-2-3-10(17)8-5-4-7(12)6-9(8)11(15-13)16-14/h4-6,10,17H,2-3,13-14H2,1H3,(H,15,16)
InChIKeyKCFMPUXUKHQETB-UHFFFAOYSA-N
XLogP1.26
TPSA96.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.74
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-5-chloro-2-(1-hydroxybutyl)benzenecarboximidamide?
The IUPAC name of N,N'-diamino-5-chloro-2-(1-hydroxybutyl)benzenecarboximidamide (CID 167061866) is N,N'-diamino-5-chloro-2-(1-hydroxybutyl)benzenecarboximidamide.
What is the SMILES notation for N,N'-diamino-5-chloro-2-(1-hydroxybutyl)benzenecarboximidamide?
The canonical SMILES for N,N'-diamino-5-chloro-2-(1-hydroxybutyl)benzenecarboximidamide is CCCC(O)c1ccc(Cl)cc1/C(=N/N)NN.
What is the InChIKey of N,N'-diamino-5-chloro-2-(1-hydroxybutyl)benzenecarboximidamide?
The InChIKey is KCFMPUXUKHQETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN4O/c1-2-3-10(17)8-5-4-7(12)6-9(8)11(15-13)16-14/h4-6,10,17H,2-3,13-14H2,1H3,(H,15,16).
What are the key properties of N,N'-diamino-5-chloro-2-(1-hydroxybutyl)benzenecarboximidamide?
N,N'-diamino-5-chloro-2-(1-hydroxybutyl)benzenecarboximidamide has a molecular weight of 256.74 g/mol, XLogP of 1.26, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-5-chloro-2-(1-hydroxybutyl)benzenecarboximidamide is sourced from PubChem (CID 167061866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).