4-(bromomethyl)-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]aniline

C14H18BrN3 — CID 107083191

IUPAC4-(bromomethyl)-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]aniline
SMILESCc1cc(CBr)ccc1N(C)Cc1nccn1C
InChIInChI=1S/C14H18BrN3/c1-11-8-12(9-15)4-5-13(11)18(3)10-14-16-6-7-17(14)2/h4-8H,9-10H2,1-3H3
InChIKeyOEYHNJBUWMDEME-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.26
Rot. Bonds4

About 4-(bromomethyl)-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]aniline

4-(bromomethyl)-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]aniline (PubChem CID 107083191) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 4-(bromomethyl)-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-(bromomethyl)-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]aniline
PubChem CID107083191
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name4-(bromomethyl)-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]aniline
SMILESCc1cc(CBr)ccc1N(C)Cc1nccn1C
InChIInChI=1S/C14H18BrN3/c1-11-8-12(9-15)4-5-13(11)18(3)10-14-16-6-7-17(14)2/h4-8H,9-10H2,1-3H3
InChIKeyOEYHNJBUWMDEME-UHFFFAOYSA-N
XLogP3.26
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-N-methyl-1-N-[(1-methylimidazol-2-yl)methyl]benzene-1,2-diamine
CID 63013204
4-(bromomethyl)-N,2-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]aniline
CID 107083438
5-(aminomethyl)-N,3-dimethyl-N-[(1-methylimidazol-2-yl)methyl]pyridin-2-amine
CID 80635374
4-[(1S)-1-aminoethyl]-2-bromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 78935606
4-(chloromethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 63013979
4-(2-aminobutyl)-2-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 63793316
2-bromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline
CID 133432024
4-(bromomethyl)-N,2-dimethyl-N-(2-pyridin-2-ylethyl)aniline
CID 107079644
6-methyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]pyridine-3-carboxylic acid
CID 81243730
2-(difluoromethyl)-1-N-methyl-1-N-[(1-methylimidazol-2-yl)methyl]benzene-1,4-diamine
CID 63735656
4-(bromomethyl)-N,2-dimethyl-N-pentylaniline
CID 107080122
2-(2-aminoethyl)-5-bromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 63782936

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]aniline?
The IUPAC name of 4-(bromomethyl)-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]aniline (CID 107083191) is 4-(bromomethyl)-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]aniline.
What is the SMILES notation for 4-(bromomethyl)-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]aniline?
The canonical SMILES for 4-(bromomethyl)-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]aniline is Cc1cc(CBr)ccc1N(C)Cc1nccn1C.
What is the InChIKey of 4-(bromomethyl)-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]aniline?
The InChIKey is OEYHNJBUWMDEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-11-8-12(9-15)4-5-13(11)18(3)10-14-16-6-7-17(14)2/h4-8H,9-10H2,1-3H3.
What are the key properties of 4-(bromomethyl)-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]aniline?
4-(bromomethyl)-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]aniline has a molecular weight of 308.22 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]aniline is sourced from PubChem (CID 107083191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).