2-(bromomethyl)-N-ethyl-N-(3-methylphenyl)aniline

C16H18BrN — CID 107080798

IUPAC2-(bromomethyl)-N-ethyl-N-(3-methylphenyl)aniline
SMILESCCN(c1cccc(C)c1)c1ccccc1CBr
InChIInChI=1S/C16H18BrN/c1-3-18(15-9-6-7-13(2)11-15)16-10-5-4-8-14(16)12-17/h4-11H,3,12H2,1-2H3
InChIKeyFDROXFSWUXXNFV-UHFFFAOYSA-N
MW304.23 g/mol
LogP5.05
Rot. Bonds4

About 2-(bromomethyl)-N-ethyl-N-(3-methylphenyl)aniline

2-(bromomethyl)-N-ethyl-N-(3-methylphenyl)aniline (PubChem CID 107080798) has the molecular formula C16H18BrN and a molecular weight of 304.23 g/mol. Its IUPAC name is 2-(bromomethyl)-N-ethyl-N-(3-methylphenyl)aniline.

Molecular Properties

Compound Name2-(bromomethyl)-N-ethyl-N-(3-methylphenyl)aniline
PubChem CID107080798
Molecular FormulaC16H18BrN
Molecular Weight304.23 g/mol
Exact Mass303.06
IUPAC Name2-(bromomethyl)-N-ethyl-N-(3-methylphenyl)aniline
SMILESCCN(c1cccc(C)c1)c1ccccc1CBr
InChIInChI=1S/C16H18BrN/c1-3-18(15-9-6-7-13(2)11-15)16-10-5-4-8-14(16)12-17/h4-11H,3,12H2,1-2H3
InChIKeyFDROXFSWUXXNFV-UHFFFAOYSA-N
XLogP5.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.23
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-ethyl-2-methyl-N-(3-methylphenyl)aniline
CID 142266780
4-chloro-2-(chloromethyl)-N-ethyl-N-(3-methylphenyl)aniline
CID 114846438
[5-chloro-2-(N-ethyl-3-methylanilino)phenyl]methanol
CID 114845295
2-(bromomethyl)-N-ethyl-4-fluoro-N-phenylaniline
CID 107079476
(1R)-1-[2-(N-ethyl-3-methylanilino)-6-fluorophenyl]ethanol
CID 63371105
2-(N-ethyl-3-methylanilino)benzenecarboximidamide
CID 61075693
2-chloro-4-N-ethyl-5-methyl-4-N-(3-methylphenyl)benzene-1,4-diamine
CID 115554643
4-chloro-N-ethyl-2-(ethylaminomethyl)-N-(3-methylphenyl)aniline
CID 114848692
2-[4-(N-ethyl-3-methylanilino)-3-methylphenyl]ethanol
CID 95473071
2-(N-ethyl-3-methylanilino)-6-fluorobenzonitrile
CID 79512628
2-amino-3-(N-ethyl-3-methylanilino)benzonitrile
CID 104716397
2-(N-ethyl-3-methylanilino)-5-methylbenzaldehyde
CID 114054158

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-N-ethyl-N-(3-methylphenyl)aniline?
The IUPAC name of 2-(bromomethyl)-N-ethyl-N-(3-methylphenyl)aniline (CID 107080798) is 2-(bromomethyl)-N-ethyl-N-(3-methylphenyl)aniline.
What is the SMILES notation for 2-(bromomethyl)-N-ethyl-N-(3-methylphenyl)aniline?
The canonical SMILES for 2-(bromomethyl)-N-ethyl-N-(3-methylphenyl)aniline is CCN(c1cccc(C)c1)c1ccccc1CBr.
What is the InChIKey of 2-(bromomethyl)-N-ethyl-N-(3-methylphenyl)aniline?
The InChIKey is FDROXFSWUXXNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN/c1-3-18(15-9-6-7-13(2)11-15)16-10-5-4-8-14(16)12-17/h4-11H,3,12H2,1-2H3.
What are the key properties of 2-(bromomethyl)-N-ethyl-N-(3-methylphenyl)aniline?
2-(bromomethyl)-N-ethyl-N-(3-methylphenyl)aniline has a molecular weight of 304.23 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-N-ethyl-N-(3-methylphenyl)aniline is sourced from PubChem (CID 107080798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).