4-bromo-1-N-methyl-1-N-[(1-methylimidazol-2-yl)methyl]benzene-1,2-diamine

C12H15BrN4 — CID 63013204

IUPAC4-bromo-1-N-methyl-1-N-[(1-methylimidazol-2-yl)methyl]benzene-1,2-diamine
SMILESCN(Cc1nccn1C)c1ccc(Br)cc1N
InChIInChI=1S/C12H15BrN4/c1-16-6-5-15-12(16)8-17(2)11-4-3-9(13)7-10(11)14/h3-7H,8,14H2,1-2H3
InChIKeyHPBFIFNSCDRJFQ-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.40
Rot. Bonds3

About 4-bromo-1-N-methyl-1-N-[(1-methylimidazol-2-yl)methyl]benzene-1,2-diamine

4-bromo-1-N-methyl-1-N-[(1-methylimidazol-2-yl)methyl]benzene-1,2-diamine (PubChem CID 63013204) has the molecular formula C12H15BrN4 and a molecular weight of 295.18 g/mol. Its IUPAC name is 4-bromo-1-N-methyl-1-N-[(1-methylimidazol-2-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-methyl-1-N-[(1-methylimidazol-2-yl)methyl]benzene-1,2-diamine
PubChem CID63013204
Molecular FormulaC12H15BrN4
Molecular Weight295.18 g/mol
Exact Mass294.05
IUPAC Name4-bromo-1-N-methyl-1-N-[(1-methylimidazol-2-yl)methyl]benzene-1,2-diamine
SMILESCN(Cc1nccn1C)c1ccc(Br)cc1N
InChIInChI=1S/C12H15BrN4/c1-16-6-5-15-12(16)8-17(2)11-4-3-9(13)7-10(11)14/h3-7H,8,14H2,1-2H3
InChIKeyHPBFIFNSCDRJFQ-UHFFFAOYSA-N
XLogP2.40
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-bromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 61140335
2-(2-aminoethyl)-5-bromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 63782936
4-[(1S)-1-aminoethyl]-2-bromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 78935606
4-(bromomethyl)-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 107083191
2-(difluoromethyl)-1-N-methyl-1-N-[(1-methylimidazol-2-yl)methyl]benzene-1,4-diamine
CID 63735656
2,4-dibromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 61063161
1-(4-bromo-2-fluorophenyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 60695988
2-bromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline
CID 133432024
3-amino-4-(dimethylamino)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 61115484
4-bromo-1-N-[(3-bromophenyl)methyl]-1-N-methylbenzene-1,2-diamine
CID 61415618
4-N-methyl-4-N-[(1-methylimidazol-2-yl)methyl]-1H-pyrazole-4,5-diamine
CID 82237860
4-[(1S)-1-aminoethyl]-2-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 63369043

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-methyl-1-N-[(1-methylimidazol-2-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-methyl-1-N-[(1-methylimidazol-2-yl)methyl]benzene-1,2-diamine (CID 63013204) is 4-bromo-1-N-methyl-1-N-[(1-methylimidazol-2-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-methyl-1-N-[(1-methylimidazol-2-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-methyl-1-N-[(1-methylimidazol-2-yl)methyl]benzene-1,2-diamine is CN(Cc1nccn1C)c1ccc(Br)cc1N.
What is the InChIKey of 4-bromo-1-N-methyl-1-N-[(1-methylimidazol-2-yl)methyl]benzene-1,2-diamine?
The InChIKey is HPBFIFNSCDRJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4/c1-16-6-5-15-12(16)8-17(2)11-4-3-9(13)7-10(11)14/h3-7H,8,14H2,1-2H3.
What are the key properties of 4-bromo-1-N-methyl-1-N-[(1-methylimidazol-2-yl)methyl]benzene-1,2-diamine?
4-bromo-1-N-methyl-1-N-[(1-methylimidazol-2-yl)methyl]benzene-1,2-diamine has a molecular weight of 295.18 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-methyl-1-N-[(1-methylimidazol-2-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 63013204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).