N-amino-3-bromo-4-methyl-N'-propan-2-ylbenzenecarboximidamide

C11H16BrN3 — CID 81475845

IUPACN-amino-3-bromo-4-methyl-N'-propan-2-ylbenzenecarboximidamide
SMILESCc1ccc(/C(=N/C(C)C)NN)cc1Br
InChIInChI=1S/C11H16BrN3/c1-7(2)14-11(15-13)9-5-4-8(3)10(12)6-9/h4-7H,13H2,1-3H3,(H,14,15)
InChIKeyMEXZMYBACRKSFK-UHFFFAOYSA-N
MW270.17 g/mol
LogP2.38
Rot. Bonds2

About N-amino-3-bromo-4-methyl-N'-propan-2-ylbenzenecarboximidamide

N-amino-3-bromo-4-methyl-N'-propan-2-ylbenzenecarboximidamide (PubChem CID 81475845) has the molecular formula C11H16BrN3 and a molecular weight of 270.17 g/mol. Its IUPAC name is N-amino-3-bromo-4-methyl-N'-propan-2-ylbenzenecarboximidamide.

Molecular Properties

Compound NameN-amino-3-bromo-4-methyl-N'-propan-2-ylbenzenecarboximidamide
PubChem CID81475845
Molecular FormulaC11H16BrN3
Molecular Weight270.17 g/mol
Exact Mass269.05
IUPAC NameN-amino-3-bromo-4-methyl-N'-propan-2-ylbenzenecarboximidamide
SMILESCc1ccc(/C(=N/C(C)C)NN)cc1Br
InChIInChI=1S/C11H16BrN3/c1-7(2)14-11(15-13)9-5-4-8(3)10(12)6-9/h4-7H,13H2,1-3H3,(H,14,15)
InChIKeyMEXZMYBACRKSFK-UHFFFAOYSA-N
XLogP2.38
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 52.38
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'}

Analyze N-amino-3-bromo-4-methyl-N'-propan-2-ylbenzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-amino-3-bromo-4-methyl-N'-propan-2-ylbenzenecarboximidamide?
The IUPAC name of N-amino-3-bromo-4-methyl-N'-propan-2-ylbenzenecarboximidamide (CID 81475845) is N-amino-3-bromo-4-methyl-N'-propan-2-ylbenzenecarboximidamide.
What is the SMILES notation for N-amino-3-bromo-4-methyl-N'-propan-2-ylbenzenecarboximidamide?
The canonical SMILES for N-amino-3-bromo-4-methyl-N'-propan-2-ylbenzenecarboximidamide is Cc1ccc(/C(=N/C(C)C)NN)cc1Br.
What is the InChIKey of N-amino-3-bromo-4-methyl-N'-propan-2-ylbenzenecarboximidamide?
The InChIKey is MEXZMYBACRKSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3/c1-7(2)14-11(15-13)9-5-4-8(3)10(12)6-9/h4-7H,13H2,1-3H3,(H,14,15).
What are the key properties of N-amino-3-bromo-4-methyl-N'-propan-2-ylbenzenecarboximidamide?
N-amino-3-bromo-4-methyl-N'-propan-2-ylbenzenecarboximidamide has a molecular weight of 270.17 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-3-bromo-4-methyl-N'-propan-2-ylbenzenecarboximidamide is sourced from PubChem (CID 81475845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).