2-(bromomethyl)-N-ethyl-6-methyl-N-oxidoaniline

C10H13BrNO- — CID 163584089

IUPAC2-(bromomethyl)-N-ethyl-6-methyl-N-oxidoaniline
SMILESCCN([O-])c1c(C)cccc1CBr
InChIInChI=1S/C10H13BrNO/c1-3-12(13)10-8(2)5-4-6-9(10)7-11/h4-6H,3,7H2,1-2H3/q-1
InChIKeyVOQJGAFLYWWLCD-UHFFFAOYSA-N
MW243.12 g/mol
LogP3.21
Rot. Bonds3

About 2-(bromomethyl)-N-ethyl-6-methyl-N-oxidoaniline

2-(bromomethyl)-N-ethyl-6-methyl-N-oxidoaniline (PubChem CID 163584089) has the molecular formula C10H13BrNO- and a molecular weight of 243.12 g/mol. Its IUPAC name is 2-(bromomethyl)-N-ethyl-6-methyl-N-oxidoaniline.

Molecular Properties

Compound Name2-(bromomethyl)-N-ethyl-6-methyl-N-oxidoaniline
PubChem CID163584089
Molecular FormulaC10H13BrNO-
Molecular Weight243.12 g/mol
Exact Mass242.02
IUPAC Name2-(bromomethyl)-N-ethyl-6-methyl-N-oxidoaniline
SMILESCCN([O-])c1c(C)cccc1CBr
InChIInChI=1S/C10H13BrNO/c1-3-12(13)10-8(2)5-4-6-9(10)7-11/h4-6H,3,7H2,1-2H3/q-1
InChIKeyVOQJGAFLYWWLCD-UHFFFAOYSA-N
XLogP3.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.12
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(bromomethyl)-5-methylnaphthalene
CID 15657418
2-(bromomethyl)-6-chloro-N-methyl-N-[(2-methylphenyl)methyl]aniline
CID 114067697
1-(2,6-dimethylphenyl)-1-ethylhydrazine
CID 142488614
N-[(2,3-dimethylphenyl)methyl]-N-ethylethanamine
CID 12587583
1-(bromomethyl)-3-methyl-2-(2-methylphenyl)benzene
CID 152616101
1-(bromomethyl)-2,3-dimethylbenzene;triphenylphosphane
CID 87191427
1-(bromomethyl)-2-methylbenzene;triphenylphosphane
CID 87416948
2-(bromomethyl)-N-ethyl-6-fluoro-N-phenylaniline
CID 114067666
2-(bromomethyl)-N-ethyl-N-(3-methylphenyl)aniline
CID 107080798
1-(bromomethyl)-3-[3-(bromomethyl)-2-methylphenyl]-2-methylbenzene
CID 15335999
1-(bromomethyl)-2-hexoxy-3-methylbenzene
CID 112614137
1-(bromomethyl)-3-methyl-2-octoxybenzene
CID 112614072

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-N-ethyl-6-methyl-N-oxidoaniline?
The IUPAC name of 2-(bromomethyl)-N-ethyl-6-methyl-N-oxidoaniline (CID 163584089) is 2-(bromomethyl)-N-ethyl-6-methyl-N-oxidoaniline.
What is the SMILES notation for 2-(bromomethyl)-N-ethyl-6-methyl-N-oxidoaniline?
The canonical SMILES for 2-(bromomethyl)-N-ethyl-6-methyl-N-oxidoaniline is CCN([O-])c1c(C)cccc1CBr.
What is the InChIKey of 2-(bromomethyl)-N-ethyl-6-methyl-N-oxidoaniline?
The InChIKey is VOQJGAFLYWWLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrNO/c1-3-12(13)10-8(2)5-4-6-9(10)7-11/h4-6H,3,7H2,1-2H3/q-1.
What are the key properties of 2-(bromomethyl)-N-ethyl-6-methyl-N-oxidoaniline?
2-(bromomethyl)-N-ethyl-6-methyl-N-oxidoaniline has a molecular weight of 243.12 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-N-ethyl-6-methyl-N-oxidoaniline is sourced from PubChem (CID 163584089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).