2-iodo-5-[[(3S,4R)-3-methylpiperidin-4-yl]methyl]pyridine

C12H17IN2 — CID 134406370

IUPAC2-iodo-5-[[(3S,4R)-3-methylpiperidin-4-yl]methyl]pyridine
SMILESC[C@@H]1CNCC[C@H]1Cc1ccc(I)nc1
InChIInChI=1S/C12H17IN2/c1-9-7-14-5-4-11(9)6-10-2-3-12(13)15-8-10/h2-3,8-9,11,14H,4-7H2,1H3/t9-,11+/m1/s1
InChIKeyXHBUEJQWQQJUKR-KOLCDFICSA-N
MW316.19 g/mol
LogP2.47
Rot. Bonds2

About 2-iodo-5-[[(3S,4R)-3-methylpiperidin-4-yl]methyl]pyridine

2-iodo-5-[[(3S,4R)-3-methylpiperidin-4-yl]methyl]pyridine (PubChem CID 134406370) has the molecular formula C12H17IN2 and a molecular weight of 316.19 g/mol. Its IUPAC name is 2-iodo-5-[[(3S,4R)-3-methylpiperidin-4-yl]methyl]pyridine.

Molecular Properties

Compound Name2-iodo-5-[[(3S,4R)-3-methylpiperidin-4-yl]methyl]pyridine
PubChem CID134406370
Molecular FormulaC12H17IN2
Molecular Weight316.19 g/mol
Exact Mass316.04
IUPAC Name2-iodo-5-[[(3S,4R)-3-methylpiperidin-4-yl]methyl]pyridine
SMILESC[C@@H]1CNCC[C@H]1Cc1ccc(I)nc1
InChIInChI=1S/C12H17IN2/c1-9-7-14-5-4-11(9)6-10-2-3-12(13)15-8-10/h2-3,8-9,11,14H,4-7H2,1H3/t9-,11+/m1/s1
InChIKeyXHBUEJQWQQJUKR-KOLCDFICSA-N
XLogP2.47
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[(3,5-dimethylphenyl)methyl]-3-methylpiperidine
CID 106777878
(2R)-1-[(6-iodo-3-pyridinyl)methyl]-2-methylpiperazine
CID 134406698
(3-methylpiperidin-4-yl)methanamine;dihydrochloride
CID 135393057
3-(2,3-dihydro-1H-inden-5-ylmethyl)-4-methylpiperidine
CID 106779364
3-methoxy-4-[(4-methylphenyl)methyl]piperidine
CID 84735196
4-[(4-methoxyphenyl)methyl]piperidin-3-amine
CID 84787592
2-(5-methyl-1H-pyrazol-3-yl)-5-(pyrrolidin-3-ylmethyl)pyridine
CID 110102053
4-(4-ethylphenyl)-3-methylpiperidine
CID 66279272
4-[(4-bromophenyl)methyl]piperidin-3-ol
CID 115005416
4-[(4-aminopiperidin-3-yl)methyl]phenol
CID 84779211
4-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 106778601
2-bromo-5-[[(3S)-piperidin-3-yl]methyl]pyridine
CID 130804072

Frequently Asked Questions

What is the IUPAC name of 2-iodo-5-[[(3S,4R)-3-methylpiperidin-4-yl]methyl]pyridine?
The IUPAC name of 2-iodo-5-[[(3S,4R)-3-methylpiperidin-4-yl]methyl]pyridine (CID 134406370) is 2-iodo-5-[[(3S,4R)-3-methylpiperidin-4-yl]methyl]pyridine.
What is the SMILES notation for 2-iodo-5-[[(3S,4R)-3-methylpiperidin-4-yl]methyl]pyridine?
The canonical SMILES for 2-iodo-5-[[(3S,4R)-3-methylpiperidin-4-yl]methyl]pyridine is C[C@@H]1CNCC[C@H]1Cc1ccc(I)nc1.
What is the InChIKey of 2-iodo-5-[[(3S,4R)-3-methylpiperidin-4-yl]methyl]pyridine?
The InChIKey is XHBUEJQWQQJUKR-KOLCDFICSA-N. The full InChI is InChI=1S/C12H17IN2/c1-9-7-14-5-4-11(9)6-10-2-3-12(13)15-8-10/h2-3,8-9,11,14H,4-7H2,1H3/t9-,11+/m1/s1.
What are the key properties of 2-iodo-5-[[(3S,4R)-3-methylpiperidin-4-yl]methyl]pyridine?
2-iodo-5-[[(3S,4R)-3-methylpiperidin-4-yl]methyl]pyridine has a molecular weight of 316.19 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5-[[(3S,4R)-3-methylpiperidin-4-yl]methyl]pyridine is sourced from PubChem (CID 134406370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).