4-bromo-3-[(2,6-dimethylpiperidin-1-yl)methyl]aniline

C14H21BrN2 — CID 113281280

IUPAC4-bromo-3-[(2,6-dimethylpiperidin-1-yl)methyl]aniline
SMILESCC1CCCC(C)N1Cc1cc(N)ccc1Br
InChIInChI=1S/C14H21BrN2/c1-10-4-3-5-11(2)17(10)9-12-8-13(16)6-7-14(12)15/h6-8,10-11H,3-5,9,16H2,1-2H3
InChIKeyZOFMEQCFXWRAIX-UHFFFAOYSA-N
MW297.24 g/mol
LogP3.79
Rot. Bonds2

About 4-bromo-3-[(2,6-dimethylpiperidin-1-yl)methyl]aniline

4-bromo-3-[(2,6-dimethylpiperidin-1-yl)methyl]aniline (PubChem CID 113281280) has the molecular formula C14H21BrN2 and a molecular weight of 297.24 g/mol. Its IUPAC name is 4-bromo-3-[(2,6-dimethylpiperidin-1-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-3-[(2,6-dimethylpiperidin-1-yl)methyl]aniline
PubChem CID113281280
Molecular FormulaC14H21BrN2
Molecular Weight297.24 g/mol
Exact Mass296.09
IUPAC Name4-bromo-3-[(2,6-dimethylpiperidin-1-yl)methyl]aniline
SMILESCC1CCCC(C)N1Cc1cc(N)ccc1Br
InChIInChI=1S/C14H21BrN2/c1-10-4-3-5-11(2)17(10)9-12-8-13(16)6-7-14(12)15/h6-8,10-11H,3-5,9,16H2,1-2H3
InChIKeyZOFMEQCFXWRAIX-UHFFFAOYSA-N
XLogP3.79
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-3-[(2,6-dimethylpiperidin-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

Related Compounds

3-bromo-4-[(2,6-dimethylpiperidin-1-yl)methyl]aniline
CID 54918462
4-bromo-3-[(2-methylazepan-1-yl)methyl]aniline
CID 115297750
4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]aniline
CID 1084714
4-bromo-3-[(4-ethylpiperidin-1-yl)methyl]aniline
CID 113281299
3-[(2,6-dimethylpiperidin-1-yl)methyl]naphthalen-2-amine
CID 61213687
4-bromo-3-[(4-methoxypiperidin-1-yl)methyl]aniline
CID 113281282
4-bromo-3-[(2-propylpiperidin-1-yl)methyl]aniline
CID 83056021
4-(2,6-dimethylpiperidin-1-yl)-3-ethylaniline
CID 91681120
[2-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]methanamine
CID 15121448
3-[(2,6-dimethylpiperidin-1-yl)methyl]pyridin-2-amine
CID 62469656
4-bromo-3-[(4-propylpiperazin-1-yl)methyl]aniline
CID 113281279
methyl 3-bromo-4-[(2,6-dimethylpiperidin-1-yl)methyl]benzoate
CID 102766971

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(2,6-dimethylpiperidin-1-yl)methyl]aniline?
The IUPAC name of 4-bromo-3-[(2,6-dimethylpiperidin-1-yl)methyl]aniline (CID 113281280) is 4-bromo-3-[(2,6-dimethylpiperidin-1-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-3-[(2,6-dimethylpiperidin-1-yl)methyl]aniline?
The canonical SMILES for 4-bromo-3-[(2,6-dimethylpiperidin-1-yl)methyl]aniline is CC1CCCC(C)N1Cc1cc(N)ccc1Br.
What is the InChIKey of 4-bromo-3-[(2,6-dimethylpiperidin-1-yl)methyl]aniline?
The InChIKey is ZOFMEQCFXWRAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2/c1-10-4-3-5-11(2)17(10)9-12-8-13(16)6-7-14(12)15/h6-8,10-11H,3-5,9,16H2,1-2H3.
What are the key properties of 4-bromo-3-[(2,6-dimethylpiperidin-1-yl)methyl]aniline?
4-bromo-3-[(2,6-dimethylpiperidin-1-yl)methyl]aniline has a molecular weight of 297.24 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(2,6-dimethylpiperidin-1-yl)methyl]aniline is sourced from PubChem (CID 113281280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).