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

C14H21BrN2 — CID 54918462

IUPAC3-bromo-4-[(2,6-dimethylpiperidin-1-yl)methyl]aniline
SMILESCC1CCCC(C)N1Cc1ccc(N)cc1Br
InChIInChI=1S/C14H21BrN2/c1-10-4-3-5-11(2)17(10)9-12-6-7-13(16)8-14(12)15/h6-8,10-11H,3-5,9,16H2,1-2H3
InChIKeyFPVDVIKKPOYZMN-UHFFFAOYSA-N
MW297.24 g/mol
LogP3.79
Rot. Bonds2

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

3-bromo-4-[(2,6-dimethylpiperidin-1-yl)methyl]aniline (PubChem CID 54918462) has the molecular formula C14H21BrN2 and a molecular weight of 297.24 g/mol. Its IUPAC name is 3-bromo-4-[(2,6-dimethylpiperidin-1-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[(2,6-dimethylpiperidin-1-yl)methyl]aniline
PubChem CID54918462
Molecular FormulaC14H21BrN2
Molecular Weight297.24 g/mol
Exact Mass296.09
IUPAC Name3-bromo-4-[(2,6-dimethylpiperidin-1-yl)methyl]aniline
SMILESCC1CCCC(C)N1Cc1ccc(N)cc1Br
InChIInChI=1S/C14H21BrN2/c1-10-4-3-5-11(2)17(10)9-12-6-7-13(16)8-14(12)15/h6-8,10-11H,3-5,9,16H2,1-2H3
InChIKeyFPVDVIKKPOYZMN-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'}

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Related Compounds

4-bromo-3-[(2,6-dimethylpiperidin-1-yl)methyl]aniline
CID 113281280
3-bromo-4-[(3-methylpiperidin-1-yl)methyl]aniline
CID 60795850
methyl 3-bromo-4-[(2,6-dimethylpiperidin-1-yl)methyl]benzoate
CID 102766971
4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]aniline
CID 1084714
2-[(4-amino-2-bromophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512373
3-[(2,6-dimethylpiperidin-1-yl)methyl]naphthalen-2-amine
CID 61213687
4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-bromoaniline
CID 102725473
4-bromo-3-[(2-methylazepan-1-yl)methyl]aniline
CID 115297750
1-[(4-amino-2-bromophenyl)methyl]piperidin-3-ol
CID 60791980
[4-[(2,6-dimethylpiperidin-1-yl)methyl]-3-methylphenyl]methanamine
CID 114478552
3,5-dibromo-4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]aniline
CID 100804917
[2-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]methanamine
CID 15121448

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2,6-dimethylpiperidin-1-yl)methyl]aniline?
The IUPAC name of 3-bromo-4-[(2,6-dimethylpiperidin-1-yl)methyl]aniline (CID 54918462) is 3-bromo-4-[(2,6-dimethylpiperidin-1-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-4-[(2,6-dimethylpiperidin-1-yl)methyl]aniline?
The canonical SMILES for 3-bromo-4-[(2,6-dimethylpiperidin-1-yl)methyl]aniline is CC1CCCC(C)N1Cc1ccc(N)cc1Br.
What is the InChIKey of 3-bromo-4-[(2,6-dimethylpiperidin-1-yl)methyl]aniline?
The InChIKey is FPVDVIKKPOYZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2/c1-10-4-3-5-11(2)17(10)9-12-6-7-13(16)8-14(12)15/h6-8,10-11H,3-5,9,16H2,1-2H3.
What are the key properties of 3-bromo-4-[(2,6-dimethylpiperidin-1-yl)methyl]aniline?
3-bromo-4-[(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 3-bromo-4-[(2,6-dimethylpiperidin-1-yl)methyl]aniline is sourced from PubChem (CID 54918462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).