2-bromo-N-[(4-ethylphenyl)methyl]ethanamine

C11H16BrN — CID 115572456

IUPAC2-bromo-N-[(4-ethylphenyl)methyl]ethanamine
SMILESCCc1ccc(CNCCBr)cc1
InChIInChI=1S/C11H16BrN/c1-2-10-3-5-11(6-4-10)9-13-8-7-12/h3-6,13H,2,7-9H2,1H3
InChIKeyOQZSFXWBLUGUHV-UHFFFAOYSA-N
MW242.16 g/mol
LogP2.73
Rot. Bonds5

About 2-bromo-N-[(4-ethylphenyl)methyl]ethanamine

2-bromo-N-[(4-ethylphenyl)methyl]ethanamine (PubChem CID 115572456) has the molecular formula C11H16BrN and a molecular weight of 242.16 g/mol. Its IUPAC name is 2-bromo-N-[(4-ethylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-bromo-N-[(4-ethylphenyl)methyl]ethanamine
PubChem CID115572456
Molecular FormulaC11H16BrN
Molecular Weight242.16 g/mol
Exact Mass241.05
IUPAC Name2-bromo-N-[(4-ethylphenyl)methyl]ethanamine
SMILESCCc1ccc(CNCCBr)cc1
InChIInChI=1S/C11H16BrN/c1-2-10-3-5-11(6-4-10)9-13-8-7-12/h3-6,13H,2,7-9H2,1H3
InChIKeyOQZSFXWBLUGUHV-UHFFFAOYSA-N
XLogP2.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.16
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-bromo-N-[(4-ethylphenyl)methyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-ethylphenyl)methyl]propan-1-amine
CID 4716655
3-chloro-N-[(4-ethylphenyl)methyl]propan-1-amine
CID 60663290
N-[(4-ethylphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 3576210
N-[(4-ethylphenyl)methyl]pentan-1-amine;hydrochloride
CID 17291031
N'-[(4-ethylphenyl)methyl]-N-methylbutane-1,4-diamine
CID 115201878
N,N'-bis[3-[(4-ethylphenyl)methylamino]propyl]octane-1,8-diamine;tetrahydrochloride
CID 14791320
2-ethoxy-N-[(4-ethylphenyl)methyl]ethanamine
CID 43590757
2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 115572429
N-[(4-ethylphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 17289928
N-[(4-ethylphenyl)methyl]-2-pyridin-4-ylethanamine
CID 54943545
1,4-diethylbenzene;ethane
CID 91207141
N-[(4-chlorophenyl)methyl]-1-(4-ethylphenyl)methanamine
CID 29031068

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4-ethylphenyl)methyl]ethanamine?
The IUPAC name of 2-bromo-N-[(4-ethylphenyl)methyl]ethanamine (CID 115572456) is 2-bromo-N-[(4-ethylphenyl)methyl]ethanamine.
What is the SMILES notation for 2-bromo-N-[(4-ethylphenyl)methyl]ethanamine?
The canonical SMILES for 2-bromo-N-[(4-ethylphenyl)methyl]ethanamine is CCc1ccc(CNCCBr)cc1.
What is the InChIKey of 2-bromo-N-[(4-ethylphenyl)methyl]ethanamine?
The InChIKey is OQZSFXWBLUGUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN/c1-2-10-3-5-11(6-4-10)9-13-8-7-12/h3-6,13H,2,7-9H2,1H3.
What are the key properties of 2-bromo-N-[(4-ethylphenyl)methyl]ethanamine?
2-bromo-N-[(4-ethylphenyl)methyl]ethanamine has a molecular weight of 242.16 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(4-ethylphenyl)methyl]ethanamine is sourced from PubChem (CID 115572456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).