[(3S)-1-[(6-bromo-3-pyridinyl)methyl]piperidin-3-yl]methanol

C12H17BrN2O — CID 97169637

IUPAC[(3S)-1-[(6-bromo-3-pyridinyl)methyl]piperidin-3-yl]methanol
SMILESOC[C@H]1CCCN(Cc2ccc(Br)nc2)C1
InChIInChI=1S/C12H17BrN2O/c13-12-4-3-10(6-14-12)7-15-5-1-2-11(8-15)9-16/h3-4,6,11,16H,1-2,5,7-9H2/t11-/m0/s1
InChIKeyBLTMUTDIKJCRFQ-NSHDSACASA-N
MW285.18 g/mol
LogP2.05
Rot. Bonds3

About [(3S)-1-[(6-bromo-3-pyridinyl)methyl]piperidin-3-yl]methanol

[(3S)-1-[(6-bromo-3-pyridinyl)methyl]piperidin-3-yl]methanol (PubChem CID 97169637) has the molecular formula C12H17BrN2O and a molecular weight of 285.18 g/mol. Its IUPAC name is [(3S)-1-[(6-bromo-3-pyridinyl)methyl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-1-[(6-bromo-3-pyridinyl)methyl]piperidin-3-yl]methanol
PubChem CID97169637
Molecular FormulaC12H17BrN2O
Molecular Weight285.18 g/mol
Exact Mass284.05
IUPAC Name[(3S)-1-[(6-bromo-3-pyridinyl)methyl]piperidin-3-yl]methanol
SMILESOC[C@H]1CCCN(Cc2ccc(Br)nc2)C1
InChIInChI=1S/C12H17BrN2O/c13-12-4-3-10(6-14-12)7-15-5-1-2-11(8-15)9-16/h3-4,6,11,16H,1-2,5,7-9H2/t11-/m0/s1
InChIKeyBLTMUTDIKJCRFQ-NSHDSACASA-N
XLogP2.05
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-[(6-bromo-3-pyridinyl)methyl]pyrrolidin-3-yl]methanol
CID 71650079
[(3R)-1-[(6-bromo-3-pyridinyl)methyl]piperidin-3-yl]methanamine
CID 97165519
[1-[(6-amino-3-pyridinyl)methyl]piperidin-3-yl]methanol
CID 62177163
tert-butyl N-[[(3R)-1-[(6-bromo-3-pyridinyl)methyl]piperidin-3-yl]methyl]carbamate
CID 97174474
[(3S)-1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanol
CID 40514424
1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-amine;hydrochloride
CID 71644395
[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]methanol
CID 54793850
[(3S)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]methanol
CID 95165485
4-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86311190
[1-[[2-(aminomethyl)-4-pyridinyl]methyl]piperidin-3-yl]methanol
CID 63887461
[(3R)-1-[(2-bromo-4-pyridinyl)methyl]pyrrolidin-3-yl]methanol
CID 97169730
[(3S)-1-[(2-bromophenyl)methyl]piperidin-3-yl]methanol
CID 40514210

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(6-bromo-3-pyridinyl)methyl]piperidin-3-yl]methanol?
The IUPAC name of [(3S)-1-[(6-bromo-3-pyridinyl)methyl]piperidin-3-yl]methanol (CID 97169637) is [(3S)-1-[(6-bromo-3-pyridinyl)methyl]piperidin-3-yl]methanol.
What is the SMILES notation for [(3S)-1-[(6-bromo-3-pyridinyl)methyl]piperidin-3-yl]methanol?
The canonical SMILES for [(3S)-1-[(6-bromo-3-pyridinyl)methyl]piperidin-3-yl]methanol is OC[C@H]1CCCN(Cc2ccc(Br)nc2)C1.
What is the InChIKey of [(3S)-1-[(6-bromo-3-pyridinyl)methyl]piperidin-3-yl]methanol?
The InChIKey is BLTMUTDIKJCRFQ-NSHDSACASA-N. The full InChI is InChI=1S/C12H17BrN2O/c13-12-4-3-10(6-14-12)7-15-5-1-2-11(8-15)9-16/h3-4,6,11,16H,1-2,5,7-9H2/t11-/m0/s1.
What are the key properties of [(3S)-1-[(6-bromo-3-pyridinyl)methyl]piperidin-3-yl]methanol?
[(3S)-1-[(6-bromo-3-pyridinyl)methyl]piperidin-3-yl]methanol has a molecular weight of 285.18 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(6-bromo-3-pyridinyl)methyl]piperidin-3-yl]methanol is sourced from PubChem (CID 97169637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).