[1-(2-chloro-4-pyridinyl)azepan-2-yl]methanol

C12H17ClN2O — CID 102824406

IUPAC[1-(2-chloro-4-pyridinyl)azepan-2-yl]methanol
SMILESOCC1CCCCCN1c1ccnc(Cl)c1
InChIInChI=1S/C12H17ClN2O/c13-12-8-10(5-6-14-12)15-7-3-1-2-4-11(15)9-16/h5-6,8,11,16H,1-4,7,9H2
InChIKeyAGDXCHQABYQJQJ-UHFFFAOYSA-N
MW240.73 g/mol
LogP2.48
Rot. Bonds2

About [1-(2-chloro-4-pyridinyl)azepan-2-yl]methanol

[1-(2-chloro-4-pyridinyl)azepan-2-yl]methanol (PubChem CID 102824406) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is [1-(2-chloro-4-pyridinyl)azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-(2-chloro-4-pyridinyl)azepan-2-yl]methanol
PubChem CID102824406
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name[1-(2-chloro-4-pyridinyl)azepan-2-yl]methanol
SMILESOCC1CCCCCN1c1ccnc(Cl)c1
InChIInChI=1S/C12H17ClN2O/c13-12-8-10(5-6-14-12)15-7-3-1-2-4-11(15)9-16/h5-6,8,11,16H,1-4,7,9H2
InChIKeyAGDXCHQABYQJQJ-UHFFFAOYSA-N
XLogP2.48
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 52.48
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

2-chloro-4-(2-propylpiperidin-1-yl)pyridine
CID 104577128
4-[2-(hydroxymethyl)azepan-1-yl]pyridine-2-carbothioamide
CID 116634846
2-chloro-4-(2-ethylpyrrolidin-1-yl)pyridine
CID 102824042
[1-[2-(ethylamino)-4-pyridinyl]azepan-2-yl]methanol
CID 116640751
[1-[2-(propylamino)-4-pyridinyl]azepan-2-yl]methanol
CID 116640752
4-[2-(hydroxymethyl)piperidin-1-yl]pyridine-2-carboximidamide
CID 62924925
[(2S)-1-(2-chloropyrimidin-4-yl)piperidin-2-yl]methanol
CID 94405708
1-(2-chloro-4-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102824033
4-[2-(hydroxymethyl)piperidin-1-yl]benzene-1,2-diol
CID 68535089
2-[1-[2-(aminomethyl)-4-pyridinyl]piperidin-2-yl]ethanol
CID 62925861
[(2S)-1-pyridin-3-ylpiperidin-2-yl]methanol
CID 86336410
[1-(4-aminopyrimidin-2-yl)azepan-2-yl]methanol
CID 116797534

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-pyridinyl)azepan-2-yl]methanol?
The IUPAC name of [1-(2-chloro-4-pyridinyl)azepan-2-yl]methanol (CID 102824406) is [1-(2-chloro-4-pyridinyl)azepan-2-yl]methanol.
What is the SMILES notation for [1-(2-chloro-4-pyridinyl)azepan-2-yl]methanol?
The canonical SMILES for [1-(2-chloro-4-pyridinyl)azepan-2-yl]methanol is OCC1CCCCCN1c1ccnc(Cl)c1.
What is the InChIKey of [1-(2-chloro-4-pyridinyl)azepan-2-yl]methanol?
The InChIKey is AGDXCHQABYQJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c13-12-8-10(5-6-14-12)15-7-3-1-2-4-11(15)9-16/h5-6,8,11,16H,1-4,7,9H2.
What are the key properties of [1-(2-chloro-4-pyridinyl)azepan-2-yl]methanol?
[1-(2-chloro-4-pyridinyl)azepan-2-yl]methanol has a molecular weight of 240.73 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-pyridinyl)azepan-2-yl]methanol is sourced from PubChem (CID 102824406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).