2-bromo-6-[(dimethylamino)methyl]benzene-1,4-diamine

C9H14BrN3 — CID 89199657

IUPAC2-bromo-6-[(dimethylamino)methyl]benzene-1,4-diamine
SMILESCN(C)Cc1cc(N)cc(Br)c1N
InChIInChI=1S/C9H14BrN3/c1-13(2)5-6-3-7(11)4-8(10)9(6)12/h3-4H,5,11-12H2,1-2H3
InChIKeyZGWXPQPZUVSINE-UHFFFAOYSA-N
MW244.14 g/mol
LogP1.68
Rot. Bonds2

About 2-bromo-6-[(dimethylamino)methyl]benzene-1,4-diamine

2-bromo-6-[(dimethylamino)methyl]benzene-1,4-diamine (PubChem CID 89199657) has the molecular formula C9H14BrN3 and a molecular weight of 244.14 g/mol. Its IUPAC name is 2-bromo-6-[(dimethylamino)methyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-bromo-6-[(dimethylamino)methyl]benzene-1,4-diamine
PubChem CID89199657
Molecular FormulaC9H14BrN3
Molecular Weight244.14 g/mol
Exact Mass243.04
IUPAC Name2-bromo-6-[(dimethylamino)methyl]benzene-1,4-diamine
SMILESCN(C)Cc1cc(N)cc(Br)c1N
InChIInChI=1S/C9H14BrN3/c1-13(2)5-6-3-7(11)4-8(10)9(6)12/h3-4H,5,11-12H2,1-2H3
InChIKeyZGWXPQPZUVSINE-UHFFFAOYSA-N
XLogP1.68
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.14
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(dimethylamino)methyl]benzene-1,4-diamine?
The IUPAC name of 2-bromo-6-[(dimethylamino)methyl]benzene-1,4-diamine (CID 89199657) is 2-bromo-6-[(dimethylamino)methyl]benzene-1,4-diamine.
What is the SMILES notation for 2-bromo-6-[(dimethylamino)methyl]benzene-1,4-diamine?
The canonical SMILES for 2-bromo-6-[(dimethylamino)methyl]benzene-1,4-diamine is CN(C)Cc1cc(N)cc(Br)c1N.
What is the InChIKey of 2-bromo-6-[(dimethylamino)methyl]benzene-1,4-diamine?
The InChIKey is ZGWXPQPZUVSINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3/c1-13(2)5-6-3-7(11)4-8(10)9(6)12/h3-4H,5,11-12H2,1-2H3.
What are the key properties of 2-bromo-6-[(dimethylamino)methyl]benzene-1,4-diamine?
2-bromo-6-[(dimethylamino)methyl]benzene-1,4-diamine has a molecular weight of 244.14 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(dimethylamino)methyl]benzene-1,4-diamine is sourced from PubChem (CID 89199657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).