3-bromo-5-[(4-chloro-3-methylpiperidin-1-yl)methyl]pyridine

C12H16BrClN2 — CID 114682308

IUPAC3-bromo-5-[(4-chloro-3-methylpiperidin-1-yl)methyl]pyridine
SMILESCC1CN(Cc2cncc(Br)c2)CCC1Cl
InChIInChI=1S/C12H16BrClN2/c1-9-7-16(3-2-12(9)14)8-10-4-11(13)6-15-5-10/h4-6,9,12H,2-3,7-8H2,1H3
InChIKeyYYOLPHMUSHODEN-UHFFFAOYSA-N
MW303.63 g/mol
LogP3.29
Rot. Bonds2

About 3-bromo-5-[(4-chloro-3-methylpiperidin-1-yl)methyl]pyridine

3-bromo-5-[(4-chloro-3-methylpiperidin-1-yl)methyl]pyridine (PubChem CID 114682308) has the molecular formula C12H16BrClN2 and a molecular weight of 303.63 g/mol. Its IUPAC name is 3-bromo-5-[(4-chloro-3-methylpiperidin-1-yl)methyl]pyridine.

Molecular Properties

Compound Name3-bromo-5-[(4-chloro-3-methylpiperidin-1-yl)methyl]pyridine
PubChem CID114682308
Molecular FormulaC12H16BrClN2
Molecular Weight303.63 g/mol
Exact Mass302.02
IUPAC Name3-bromo-5-[(4-chloro-3-methylpiperidin-1-yl)methyl]pyridine
SMILESCC1CN(Cc2cncc(Br)c2)CCC1Cl
InChIInChI=1S/C12H16BrClN2/c1-9-7-16(3-2-12(9)14)8-10-4-11(13)6-15-5-10/h4-6,9,12H,2-3,7-8H2,1H3
InChIKeyYYOLPHMUSHODEN-UHFFFAOYSA-N
XLogP3.29
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.63
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-bromo-3-pyridinyl)methyl]-4-methylpyrrolidin-3-ol
CID 130770082
[1-[(5-bromo-3-pyridinyl)methyl]pyrrolidin-3-yl]methanamine
CID 115741359
(3S,4S)-1-benzyl-4-chloro-3-methylpiperidine
CID 97176910
3-bromo-5-[(4-tert-butylpiperidin-1-yl)methyl]pyridine
CID 115630376
4-N-[1-[(5-bromo-3-pyridinyl)methyl]pyrrolidin-3-yl]-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine
CID 172901957
3-bromo-5-[(3-methoxyazetidin-1-yl)methyl]pyridine
CID 130159726
1-[(5-bromo-3-pyridinyl)methyl]azocane
CID 115580857
1-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-4-methylpiperidine
CID 102959990
2-[1-[(5-bromo-3-pyridinyl)methyl]piperidin-3-yl]ethanamine
CID 104800887
3-bromo-5-[(2,6-dimethylpiperidin-1-yl)methyl]pyridine
CID 115618842
3-bromo-5-[[3-(fluoromethyl)azetidin-1-yl]methyl]pyridine
CID 171993882
N-[[1-[(5-bromo-3-pyridinyl)methyl]piperidin-4-yl]methyl]cyclopropanamine
CID 104798204

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(4-chloro-3-methylpiperidin-1-yl)methyl]pyridine?
The IUPAC name of 3-bromo-5-[(4-chloro-3-methylpiperidin-1-yl)methyl]pyridine (CID 114682308) is 3-bromo-5-[(4-chloro-3-methylpiperidin-1-yl)methyl]pyridine.
What is the SMILES notation for 3-bromo-5-[(4-chloro-3-methylpiperidin-1-yl)methyl]pyridine?
The canonical SMILES for 3-bromo-5-[(4-chloro-3-methylpiperidin-1-yl)methyl]pyridine is CC1CN(Cc2cncc(Br)c2)CCC1Cl.
What is the InChIKey of 3-bromo-5-[(4-chloro-3-methylpiperidin-1-yl)methyl]pyridine?
The InChIKey is YYOLPHMUSHODEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN2/c1-9-7-16(3-2-12(9)14)8-10-4-11(13)6-15-5-10/h4-6,9,12H,2-3,7-8H2,1H3.
What are the key properties of 3-bromo-5-[(4-chloro-3-methylpiperidin-1-yl)methyl]pyridine?
3-bromo-5-[(4-chloro-3-methylpiperidin-1-yl)methyl]pyridine has a molecular weight of 303.63 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(4-chloro-3-methylpiperidin-1-yl)methyl]pyridine is sourced from PubChem (CID 114682308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).