3-(bromomethyl)-N-methylaniline

C8H10BrN — CID 147410245

IUPAC3-(bromomethyl)-N-methylaniline
SMILESCNc1cccc(CBr)c1
InChIInChI=1S/C8H10BrN/c1-10-8-4-2-3-7(5-8)6-9/h2-5,10H,6H2,1H3
InChIKeyDQLSOTJETSESLE-UHFFFAOYSA-N
MW200.08 g/mol
LogP2.62
Rot. Bonds2

About 3-(bromomethyl)-N-methylaniline

3-(bromomethyl)-N-methylaniline (PubChem CID 147410245) has the molecular formula C8H10BrN and a molecular weight of 200.08 g/mol. Its IUPAC name is 3-(bromomethyl)-N-methylaniline.

Molecular Properties

Compound Name3-(bromomethyl)-N-methylaniline
PubChem CID147410245
Molecular FormulaC8H10BrN
Molecular Weight200.08 g/mol
Exact Mass199.00
IUPAC Name3-(bromomethyl)-N-methylaniline
SMILESCNc1cccc(CBr)c1
InChIInChI=1S/C8H10BrN/c1-10-8-4-2-3-7(5-8)6-9/h2-5,10H,6H2,1H3
InChIKeyDQLSOTJETSESLE-UHFFFAOYSA-N
XLogP2.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.08
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(aminomethyl)-N-methylaniline;ethane;molecular hydrogen
CID 144618265
3-(bromomethyl)-N-propylaniline
CID 166487447
3-(methoxymethyl)-N-methylaniline
CID 23080905
3-[[(4-bromophenyl)methyl-methylamino]methyl]-N-methylaniline
CID 115212240
O-[[3-(methylamino)phenyl]methyl]hydroxylamine
CID 143975046
N-methyl-3-(methylperoxymethyl)aniline
CID 20699956
3-[[(4-fluorophenyl)methyl-methylamino]methyl]-N-methylaniline
CID 115212239
3-[(5-bromothiophen-2-yl)methyl]-N-methylaniline
CID 116925874
[3-(methylamino)phenyl]methanesulfonamide
CID 71121973
3-(bromomethyl)-N-prop-2-enylaniline
CID 91103507
N-methyl-3-[(2,4,5-trimethylphenyl)methyl]aniline
CID 116925902
3-[(4-chloro-N-methylanilino)methyl]-N-methylaniline
CID 115212134

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-N-methylaniline?
The IUPAC name of 3-(bromomethyl)-N-methylaniline (CID 147410245) is 3-(bromomethyl)-N-methylaniline.
What is the SMILES notation for 3-(bromomethyl)-N-methylaniline?
The canonical SMILES for 3-(bromomethyl)-N-methylaniline is CNc1cccc(CBr)c1.
What is the InChIKey of 3-(bromomethyl)-N-methylaniline?
The InChIKey is DQLSOTJETSESLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN/c1-10-8-4-2-3-7(5-8)6-9/h2-5,10H,6H2,1H3.
What are the key properties of 3-(bromomethyl)-N-methylaniline?
3-(bromomethyl)-N-methylaniline has a molecular weight of 200.08 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-N-methylaniline is sourced from PubChem (CID 147410245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).