N-amino-2-bromo-N'-cyclohexyl-3-methylbenzenecarboximidamide

C14H20BrN3 — CID 107983770

IUPACN-amino-2-bromo-N'-cyclohexyl-3-methylbenzenecarboximidamide
SMILESCc1cccc(/C(=N/C2CCCCC2)NN)c1Br
InChIInChI=1S/C14H20BrN3/c1-10-6-5-9-12(13(10)15)14(18-16)17-11-7-3-2-4-8-11/h5-6,9,11H,2-4,7-8,16H2,1H3,(H,17,18)
InChIKeyLQEJHTRHUSMDAX-UHFFFAOYSA-N
MW310.24 g/mol
LogP3.30
Rot. Bonds2

About N-amino-2-bromo-N'-cyclohexyl-3-methylbenzenecarboximidamide

N-amino-2-bromo-N'-cyclohexyl-3-methylbenzenecarboximidamide (PubChem CID 107983770) has the molecular formula C14H20BrN3 and a molecular weight of 310.24 g/mol. Its IUPAC name is N-amino-2-bromo-N'-cyclohexyl-3-methylbenzenecarboximidamide.

Molecular Properties

Compound NameN-amino-2-bromo-N'-cyclohexyl-3-methylbenzenecarboximidamide
PubChem CID107983770
Molecular FormulaC14H20BrN3
Molecular Weight310.24 g/mol
Exact Mass309.08
IUPAC NameN-amino-2-bromo-N'-cyclohexyl-3-methylbenzenecarboximidamide
SMILESCc1cccc(/C(=N/C2CCCCC2)NN)c1Br
InChIInChI=1S/C14H20BrN3/c1-10-6-5-9-12(13(10)15)14(18-16)17-11-7-3-2-4-8-11/h5-6,9,11H,2-4,7-8,16H2,1H3,(H,17,18)
InChIKeyLQEJHTRHUSMDAX-UHFFFAOYSA-N
XLogP3.30
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-amino-2-bromo-N'-cyclohexyl-3-methylbenzenecarboximidamide?
The IUPAC name of N-amino-2-bromo-N'-cyclohexyl-3-methylbenzenecarboximidamide (CID 107983770) is N-amino-2-bromo-N'-cyclohexyl-3-methylbenzenecarboximidamide.
What is the SMILES notation for N-amino-2-bromo-N'-cyclohexyl-3-methylbenzenecarboximidamide?
The canonical SMILES for N-amino-2-bromo-N'-cyclohexyl-3-methylbenzenecarboximidamide is Cc1cccc(/C(=N/C2CCCCC2)NN)c1Br.
What is the InChIKey of N-amino-2-bromo-N'-cyclohexyl-3-methylbenzenecarboximidamide?
The InChIKey is LQEJHTRHUSMDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3/c1-10-6-5-9-12(13(10)15)14(18-16)17-11-7-3-2-4-8-11/h5-6,9,11H,2-4,7-8,16H2,1H3,(H,17,18).
What are the key properties of N-amino-2-bromo-N'-cyclohexyl-3-methylbenzenecarboximidamide?
N-amino-2-bromo-N'-cyclohexyl-3-methylbenzenecarboximidamide has a molecular weight of 310.24 g/mol, XLogP of 3.30, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-2-bromo-N'-cyclohexyl-3-methylbenzenecarboximidamide is sourced from PubChem (CID 107983770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).