4-chloro-1-(2-methyl-4-pyridinyl)azepane

C12H17ClN2 — CID 131020856

IUPAC4-chloro-1-(2-methyl-4-pyridinyl)azepane
SMILESCc1cc(N2CCCC(Cl)CC2)ccn1
InChIInChI=1S/C12H17ClN2/c1-10-9-12(4-6-14-10)15-7-2-3-11(13)5-8-15/h4,6,9,11H,2-3,5,7-8H2,1H3
InChIKeyOXLWHHWJTXVGFN-UHFFFAOYSA-N
MW224.73 g/mol
LogP2.99
Rot. Bonds1

About 4-chloro-1-(2-methyl-4-pyridinyl)azepane

4-chloro-1-(2-methyl-4-pyridinyl)azepane (PubChem CID 131020856) has the molecular formula C12H17ClN2 and a molecular weight of 224.73 g/mol. Its IUPAC name is 4-chloro-1-(2-methyl-4-pyridinyl)azepane.

Molecular Properties

Compound Name4-chloro-1-(2-methyl-4-pyridinyl)azepane
PubChem CID131020856
Molecular FormulaC12H17ClN2
Molecular Weight224.73 g/mol
Exact Mass224.11
IUPAC Name4-chloro-1-(2-methyl-4-pyridinyl)azepane
SMILESCc1cc(N2CCCC(Cl)CC2)ccn1
InChIInChI=1S/C12H17ClN2/c1-10-9-12(4-6-14-10)15-7-2-3-11(13)5-8-15/h4,6,9,11H,2-3,5,7-8H2,1H3
InChIKeyOXLWHHWJTXVGFN-UHFFFAOYSA-N
XLogP2.99
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 52.99
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

ethyl 1-(2-methyl-4-pyridinyl)piperidine-3-carboxylate
CID 113482815
[1-(2-methyl-4-pyridinyl)piperidin-4-yl]methylcarbamic acid
CID 22052415
2-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]propanamide
CID 139934483
1-(2-methyl-4-pyridinyl)-4-(1,3,5-triazin-2-yl)-1,4-diazepane
CID 91782484
[(2R)-1-methylazepan-2-yl]-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone
CID 97189052
4-pyrrolidin-1-yl-2-(4-pyrrolidin-1-yl-2-pyridinyl)pyridine
CID 11601769
2-(3-chloropiperidin-1-yl)-4,6-dimethylpyrimidine
CID 63391936
4-benzyl-5-methyl-1-(2-methyl-4-pyridinyl)-1,4-diazepane
CID 133491985
1-[2-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]piperidin-3-ol
CID 72912997
2-methyl-4-(3-pyrazol-1-ylpyrrolidin-1-yl)pyridine
CID 126946437
1-methyl-4-[4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carbonyl]imidazolidin-2-one
CID 70725845
2-methyl-4-[4-(2-phenylethoxy)piperidin-1-yl]pyridine
CID 133464611

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2-methyl-4-pyridinyl)azepane?
The IUPAC name of 4-chloro-1-(2-methyl-4-pyridinyl)azepane (CID 131020856) is 4-chloro-1-(2-methyl-4-pyridinyl)azepane.
What is the SMILES notation for 4-chloro-1-(2-methyl-4-pyridinyl)azepane?
The canonical SMILES for 4-chloro-1-(2-methyl-4-pyridinyl)azepane is Cc1cc(N2CCCC(Cl)CC2)ccn1.
What is the InChIKey of 4-chloro-1-(2-methyl-4-pyridinyl)azepane?
The InChIKey is OXLWHHWJTXVGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2/c1-10-9-12(4-6-14-10)15-7-2-3-11(13)5-8-15/h4,6,9,11H,2-3,5,7-8H2,1H3.
What are the key properties of 4-chloro-1-(2-methyl-4-pyridinyl)azepane?
4-chloro-1-(2-methyl-4-pyridinyl)azepane has a molecular weight of 224.73 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2-methyl-4-pyridinyl)azepane is sourced from PubChem (CID 131020856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).