3-bromo-4-[(dimethylamino)methyl]aniline

C9H13BrN2 — CID 10585478

IUPAC3-bromo-4-[(dimethylamino)methyl]aniline
SMILESCN(C)Cc1ccc(N)cc1Br
InChIInChI=1S/C9H13BrN2/c1-12(2)6-7-3-4-8(11)5-9(7)10/h3-5H,6,11H2,1-2H3
InChIKeyINGODICKVNXHMM-UHFFFAOYSA-N
MW229.12 g/mol
LogP2.09
Rot. Bonds2

About 3-bromo-4-[(dimethylamino)methyl]aniline

3-bromo-4-[(dimethylamino)methyl]aniline (PubChem CID 10585478) has the molecular formula C9H13BrN2 and a molecular weight of 229.12 g/mol. Its IUPAC name is 3-bromo-4-[(dimethylamino)methyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[(dimethylamino)methyl]aniline
PubChem CID10585478
Molecular FormulaC9H13BrN2
Molecular Weight229.12 g/mol
Exact Mass228.03
IUPAC Name3-bromo-4-[(dimethylamino)methyl]aniline
SMILESCN(C)Cc1ccc(N)cc1Br
InChIInChI=1S/C9H13BrN2/c1-12(2)6-7-3-4-8(11)5-9(7)10/h3-5H,6,11H2,1-2H3
InChIKeyINGODICKVNXHMM-UHFFFAOYSA-N
XLogP2.09
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.12
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(dimethylamino)methyl]aniline?
The IUPAC name of 3-bromo-4-[(dimethylamino)methyl]aniline (CID 10585478) is 3-bromo-4-[(dimethylamino)methyl]aniline.
What is the SMILES notation for 3-bromo-4-[(dimethylamino)methyl]aniline?
The canonical SMILES for 3-bromo-4-[(dimethylamino)methyl]aniline is CN(C)Cc1ccc(N)cc1Br.
What is the InChIKey of 3-bromo-4-[(dimethylamino)methyl]aniline?
The InChIKey is INGODICKVNXHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2/c1-12(2)6-7-3-4-8(11)5-9(7)10/h3-5H,6,11H2,1-2H3.
What are the key properties of 3-bromo-4-[(dimethylamino)methyl]aniline?
3-bromo-4-[(dimethylamino)methyl]aniline has a molecular weight of 229.12 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(dimethylamino)methyl]aniline is sourced from PubChem (CID 10585478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).