4-bromo-3-[[ethyl(1-methoxypropan-2-yl)amino]methyl]aniline

C13H21BrN2O — CID 115297660

IUPAC4-bromo-3-[[ethyl(1-methoxypropan-2-yl)amino]methyl]aniline
SMILESCCN(Cc1cc(N)ccc1Br)C(C)COC
InChIInChI=1S/C13H21BrN2O/c1-4-16(10(2)9-17-3)8-11-7-12(15)5-6-13(11)14/h5-7,10H,4,8-9,15H2,1-3H3
InChIKeyFOFSEIGHZCDODI-UHFFFAOYSA-N
MW301.23 g/mol
LogP2.89
Rot. Bonds6

About 4-bromo-3-[[ethyl(1-methoxypropan-2-yl)amino]methyl]aniline

4-bromo-3-[[ethyl(1-methoxypropan-2-yl)amino]methyl]aniline (PubChem CID 115297660) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is 4-bromo-3-[[ethyl(1-methoxypropan-2-yl)amino]methyl]aniline.

Molecular Properties

Compound Name4-bromo-3-[[ethyl(1-methoxypropan-2-yl)amino]methyl]aniline
PubChem CID115297660
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC Name4-bromo-3-[[ethyl(1-methoxypropan-2-yl)amino]methyl]aniline
SMILESCCN(Cc1cc(N)ccc1Br)C(C)COC
InChIInChI=1S/C13H21BrN2O/c1-4-16(10(2)9-17-3)8-11-7-12(15)5-6-13(11)14/h5-7,10H,4,8-9,15H2,1-3H3
InChIKeyFOFSEIGHZCDODI-UHFFFAOYSA-N
XLogP2.89
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-3-[[ethyl(1-methoxypropan-2-yl)amino]methyl]aniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[[ethyl(1-methoxypropan-2-yl)amino]methyl]aniline?
The IUPAC name of 4-bromo-3-[[ethyl(1-methoxypropan-2-yl)amino]methyl]aniline (CID 115297660) is 4-bromo-3-[[ethyl(1-methoxypropan-2-yl)amino]methyl]aniline.
What is the SMILES notation for 4-bromo-3-[[ethyl(1-methoxypropan-2-yl)amino]methyl]aniline?
The canonical SMILES for 4-bromo-3-[[ethyl(1-methoxypropan-2-yl)amino]methyl]aniline is CCN(Cc1cc(N)ccc1Br)C(C)COC.
What is the InChIKey of 4-bromo-3-[[ethyl(1-methoxypropan-2-yl)amino]methyl]aniline?
The InChIKey is FOFSEIGHZCDODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O/c1-4-16(10(2)9-17-3)8-11-7-12(15)5-6-13(11)14/h5-7,10H,4,8-9,15H2,1-3H3.
What are the key properties of 4-bromo-3-[[ethyl(1-methoxypropan-2-yl)amino]methyl]aniline?
4-bromo-3-[[ethyl(1-methoxypropan-2-yl)amino]methyl]aniline has a molecular weight of 301.23 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[[ethyl(1-methoxypropan-2-yl)amino]methyl]aniline is sourced from PubChem (CID 115297660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).