4-bromo-N-(2-ethoxyethyl)-3-methylaniline

C11H16BrNO — CID 43387860

IUPAC4-bromo-N-(2-ethoxyethyl)-3-methylaniline
SMILESCCOCCNc1ccc(Br)c(C)c1
InChIInChI=1S/C11H16BrNO/c1-3-14-7-6-13-10-4-5-11(12)9(2)8-10/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyQKFAWDHHORDDME-UHFFFAOYSA-N
MW258.16 g/mol
LogP3.21
Rot. Bonds5

About 4-bromo-N-(2-ethoxyethyl)-3-methylaniline

4-bromo-N-(2-ethoxyethyl)-3-methylaniline (PubChem CID 43387860) has the molecular formula C11H16BrNO and a molecular weight of 258.16 g/mol. Its IUPAC name is 4-bromo-N-(2-ethoxyethyl)-3-methylaniline.

Molecular Properties

Compound Name4-bromo-N-(2-ethoxyethyl)-3-methylaniline
PubChem CID43387860
Molecular FormulaC11H16BrNO
Molecular Weight258.16 g/mol
Exact Mass257.04
IUPAC Name4-bromo-N-(2-ethoxyethyl)-3-methylaniline
SMILESCCOCCNc1ccc(Br)c(C)c1
InChIInChI=1S/C11H16BrNO/c1-3-14-7-6-13-10-4-5-11(12)9(2)8-10/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyQKFAWDHHORDDME-UHFFFAOYSA-N
XLogP3.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-N-(2-ethoxyethyl)-3-methylaniline 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

3-bromo-N-(2-ethoxyethyl)-4-methylaniline
CID 63334214
4-bromo-N-ethyl-3-methylaniline;hydrochloride
CID 75530858
4-bromo-N-hexyl-3-methylaniline
CID 28877172
4-bromo-N-(3-ethoxypropyl)-3-fluoroaniline
CID 65437705
N-(4-bromo-3-methylphenyl)-N',N'-diethylethane-1,2-diamine
CID 28574811
N-[2-(2-ethoxyethoxy)ethyl]-3-methylaniline
CID 23009144
4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-methylaniline
CID 63488959
N-(3-ethoxypropyl)-4-fluoro-3-methylaniline
CID 65175339
N-[2-(2-ethoxyethoxy)ethyl]-4-methylaniline
CID 23009145
4-bromo-N-(3-ethoxypropyl)-3,5-dimethylaniline
CID 107573608
4-bromo-3-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 28574797
4-bromo-3-methyl-N-(4-methylpentyl)aniline
CID 83155859

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-ethoxyethyl)-3-methylaniline?
The IUPAC name of 4-bromo-N-(2-ethoxyethyl)-3-methylaniline (CID 43387860) is 4-bromo-N-(2-ethoxyethyl)-3-methylaniline.
What is the SMILES notation for 4-bromo-N-(2-ethoxyethyl)-3-methylaniline?
The canonical SMILES for 4-bromo-N-(2-ethoxyethyl)-3-methylaniline is CCOCCNc1ccc(Br)c(C)c1.
What is the InChIKey of 4-bromo-N-(2-ethoxyethyl)-3-methylaniline?
The InChIKey is QKFAWDHHORDDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO/c1-3-14-7-6-13-10-4-5-11(12)9(2)8-10/h4-5,8,13H,3,6-7H2,1-2H3.
What are the key properties of 4-bromo-N-(2-ethoxyethyl)-3-methylaniline?
4-bromo-N-(2-ethoxyethyl)-3-methylaniline has a molecular weight of 258.16 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-ethoxyethyl)-3-methylaniline is sourced from PubChem (CID 43387860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).