bromo-(4-methylphenyl)methanediamine

C8H11BrN2 — CID 22286698

IUPACbromo-(4-methylphenyl)methanediamine
SMILESCc1ccc(C(N)(N)Br)cc1
InChIInChI=1S/C8H11BrN2/c1-6-2-4-7(5-3-6)8(9,10)11/h2-5H,10-11H2,1H3
InChIKeyGLMQRTVGPCGTIE-UHFFFAOYSA-N
MW215.09 g/mol
LogP1.42
Rot. Bonds1

About bromo-(4-methylphenyl)methanediamine

bromo-(4-methylphenyl)methanediamine (PubChem CID 22286698) has the molecular formula C8H11BrN2 and a molecular weight of 215.09 g/mol. Its IUPAC name is bromo-(4-methylphenyl)methanediamine.

Molecular Properties

Compound Namebromo-(4-methylphenyl)methanediamine
PubChem CID22286698
Molecular FormulaC8H11BrN2
Molecular Weight215.09 g/mol
Exact Mass214.01
IUPAC Namebromo-(4-methylphenyl)methanediamine
SMILESCc1ccc(C(N)(N)Br)cc1
InChIInChI=1S/C8H11BrN2/c1-6-2-4-7(5-3-6)8(9,10)11/h2-5H,10-11H2,1H3
InChIKeyGLMQRTVGPCGTIE-UHFFFAOYSA-N
XLogP1.42
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.09
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bromo-(4-methylphenyl)methanediamine?
The IUPAC name of bromo-(4-methylphenyl)methanediamine (CID 22286698) is bromo-(4-methylphenyl)methanediamine.
What is the SMILES notation for bromo-(4-methylphenyl)methanediamine?
The canonical SMILES for bromo-(4-methylphenyl)methanediamine is Cc1ccc(C(N)(N)Br)cc1.
What is the InChIKey of bromo-(4-methylphenyl)methanediamine?
The InChIKey is GLMQRTVGPCGTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2/c1-6-2-4-7(5-3-6)8(9,10)11/h2-5H,10-11H2,1H3.
What are the key properties of bromo-(4-methylphenyl)methanediamine?
bromo-(4-methylphenyl)methanediamine has a molecular weight of 215.09 g/mol, XLogP of 1.42, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-(4-methylphenyl)methanediamine is sourced from PubChem (CID 22286698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).