4-bromo-3-[(4-ethylpiperidin-1-yl)methyl]aniline

C14H21BrN2 — CID 113281299

IUPAC4-bromo-3-[(4-ethylpiperidin-1-yl)methyl]aniline
SMILESCCC1CCN(Cc2cc(N)ccc2Br)CC1
InChIInChI=1S/C14H21BrN2/c1-2-11-5-7-17(8-6-11)10-12-9-13(16)3-4-14(12)15/h3-4,9,11H,2,5-8,10,16H2,1H3
InChIKeyGMWGXMVBJVVABQ-UHFFFAOYSA-N
MW297.24 g/mol
LogP3.65
Rot. Bonds3

About 4-bromo-3-[(4-ethylpiperidin-1-yl)methyl]aniline

4-bromo-3-[(4-ethylpiperidin-1-yl)methyl]aniline (PubChem CID 113281299) has the molecular formula C14H21BrN2 and a molecular weight of 297.24 g/mol. Its IUPAC name is 4-bromo-3-[(4-ethylpiperidin-1-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-3-[(4-ethylpiperidin-1-yl)methyl]aniline
PubChem CID113281299
Molecular FormulaC14H21BrN2
Molecular Weight297.24 g/mol
Exact Mass296.09
IUPAC Name4-bromo-3-[(4-ethylpiperidin-1-yl)methyl]aniline
SMILESCCC1CCN(Cc2cc(N)ccc2Br)CC1
InChIInChI=1S/C14H21BrN2/c1-2-11-5-7-17(8-6-11)10-12-9-13(16)3-4-14(12)15/h3-4,9,11H,2,5-8,10,16H2,1H3
InChIKeyGMWGXMVBJVVABQ-UHFFFAOYSA-N
XLogP3.65
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-3-[(4-ethylpiperidin-1-yl)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-[(4-ethylpiperidin-1-yl)methyl]aniline?
The IUPAC name of 4-bromo-3-[(4-ethylpiperidin-1-yl)methyl]aniline (CID 113281299) is 4-bromo-3-[(4-ethylpiperidin-1-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-3-[(4-ethylpiperidin-1-yl)methyl]aniline?
The canonical SMILES for 4-bromo-3-[(4-ethylpiperidin-1-yl)methyl]aniline is CCC1CCN(Cc2cc(N)ccc2Br)CC1.
What is the InChIKey of 4-bromo-3-[(4-ethylpiperidin-1-yl)methyl]aniline?
The InChIKey is GMWGXMVBJVVABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2/c1-2-11-5-7-17(8-6-11)10-12-9-13(16)3-4-14(12)15/h3-4,9,11H,2,5-8,10,16H2,1H3.
What are the key properties of 4-bromo-3-[(4-ethylpiperidin-1-yl)methyl]aniline?
4-bromo-3-[(4-ethylpiperidin-1-yl)methyl]aniline has a molecular weight of 297.24 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(4-ethylpiperidin-1-yl)methyl]aniline is sourced from PubChem (CID 113281299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).