2-[[4-(chloromethyl)piperidin-1-yl]methyl]-3-methylpyridine

C13H19ClN2 — CID 112651337

IUPAC2-[[4-(chloromethyl)piperidin-1-yl]methyl]-3-methylpyridine
SMILESCc1cccnc1CN1CCC(CCl)CC1
InChIInChI=1S/C13H19ClN2/c1-11-3-2-6-15-13(11)10-16-7-4-12(9-14)5-8-16/h2-3,6,12H,4-5,7-10H2,1H3
InChIKeyFBHXOORLUMMKQU-UHFFFAOYSA-N
MW238.76 g/mol
LogP2.84
Rot. Bonds3

About 2-[[4-(chloromethyl)piperidin-1-yl]methyl]-3-methylpyridine

2-[[4-(chloromethyl)piperidin-1-yl]methyl]-3-methylpyridine (PubChem CID 112651337) has the molecular formula C13H19ClN2 and a molecular weight of 238.76 g/mol. Its IUPAC name is 2-[[4-(chloromethyl)piperidin-1-yl]methyl]-3-methylpyridine.

Molecular Properties

Compound Name2-[[4-(chloromethyl)piperidin-1-yl]methyl]-3-methylpyridine
PubChem CID112651337
Molecular FormulaC13H19ClN2
Molecular Weight238.76 g/mol
Exact Mass238.12
IUPAC Name2-[[4-(chloromethyl)piperidin-1-yl]methyl]-3-methylpyridine
SMILESCc1cccnc1CN1CCC(CCl)CC1
InChIInChI=1S/C13H19ClN2/c1-11-3-2-6-15-13(11)10-16-7-4-12(9-14)5-8-16/h2-3,6,12H,4-5,7-10H2,1H3
InChIKeyFBHXOORLUMMKQU-UHFFFAOYSA-N
XLogP2.84
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 52.84
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

cyclopropyl-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methanone
CID 171326322
3-[(3-methyl-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 112651020
ethyl 1-[(3-methyl-2-pyridinyl)methyl]piperidine-4-carboxylate
CID 10106780
1-[(3-methyl-2-pyridinyl)methyl]-4-[[(3S)-oxolan-3-yl]methyl]piperazine
CID 95708715
2-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]ethanol
CID 112550205
1-[(3-methyl-2-pyridinyl)methyl]-1,5-diazocane
CID 63306542
8-[(3-methyl-2-pyridinyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 112550214
2-[(3-fluoroazetidin-1-yl)methyl]-3-methylpyridine
CID 130684002
4-[[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 165433162
2-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]pyridin-3-amine
CID 115982052
[4-methyl-1-[(3-methyl-2-pyridinyl)methyl]piperidin-4-yl]methanamine
CID 107160723
1-(1-ethylpiperidin-4-yl)-N-[(3-methyl-2-pyridinyl)methyl]methanamine
CID 112650123

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(chloromethyl)piperidin-1-yl]methyl]-3-methylpyridine?
The IUPAC name of 2-[[4-(chloromethyl)piperidin-1-yl]methyl]-3-methylpyridine (CID 112651337) is 2-[[4-(chloromethyl)piperidin-1-yl]methyl]-3-methylpyridine.
What is the SMILES notation for 2-[[4-(chloromethyl)piperidin-1-yl]methyl]-3-methylpyridine?
The canonical SMILES for 2-[[4-(chloromethyl)piperidin-1-yl]methyl]-3-methylpyridine is Cc1cccnc1CN1CCC(CCl)CC1.
What is the InChIKey of 2-[[4-(chloromethyl)piperidin-1-yl]methyl]-3-methylpyridine?
The InChIKey is FBHXOORLUMMKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2/c1-11-3-2-6-15-13(11)10-16-7-4-12(9-14)5-8-16/h2-3,6,12H,4-5,7-10H2,1H3.
What are the key properties of 2-[[4-(chloromethyl)piperidin-1-yl]methyl]-3-methylpyridine?
2-[[4-(chloromethyl)piperidin-1-yl]methyl]-3-methylpyridine has a molecular weight of 238.76 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(chloromethyl)piperidin-1-yl]methyl]-3-methylpyridine is sourced from PubChem (CID 112651337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).