1-[(3,6-dichloro-2-pyridinyl)methyl]-2-ethylazepane

C14H20Cl2N2 — CID 104689621

IUPAC1-[(3,6-dichloro-2-pyridinyl)methyl]-2-ethylazepane
SMILESCCC1CCCCCN1Cc1nc(Cl)ccc1Cl
InChIInChI=1S/C14H20Cl2N2/c1-2-11-6-4-3-5-9-18(11)10-13-12(15)7-8-14(16)17-13/h7-8,11H,2-6,9-10H2,1H3
InChIKeyHCJUJFZONIHVSU-UHFFFAOYSA-N
MW287.23 g/mol
LogP4.54
Rot. Bonds3

About 1-[(3,6-dichloro-2-pyridinyl)methyl]-2-ethylazepane

1-[(3,6-dichloro-2-pyridinyl)methyl]-2-ethylazepane (PubChem CID 104689621) has the molecular formula C14H20Cl2N2 and a molecular weight of 287.23 g/mol. Its IUPAC name is 1-[(3,6-dichloro-2-pyridinyl)methyl]-2-ethylazepane.

Molecular Properties

Compound Name1-[(3,6-dichloro-2-pyridinyl)methyl]-2-ethylazepane
PubChem CID104689621
Molecular FormulaC14H20Cl2N2
Molecular Weight287.23 g/mol
Exact Mass286.10
IUPAC Name1-[(3,6-dichloro-2-pyridinyl)methyl]-2-ethylazepane
SMILESCCC1CCCCCN1Cc1nc(Cl)ccc1Cl
InChIInChI=1S/C14H20Cl2N2/c1-2-11-6-4-3-5-9-18(11)10-13-12(15)7-8-14(16)17-13/h7-8,11H,2-6,9-10H2,1H3
InChIKeyHCJUJFZONIHVSU-UHFFFAOYSA-N
XLogP4.54
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-ethyl-6-[(2-ethylpiperidin-1-yl)methyl]pyridin-2-amine
CID 62891478
1-[1-[(3,6-dichloro-2-pyridinyl)methyl]pyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 62885085
1-[(2,6-dichloro-3-pyridinyl)methyl]-2-ethylazepane
CID 106993927
4-[(3,6-dichloro-2-pyridinyl)methyl]-3-ethylmorpholine
CID 62890747
3,6-dichloro-2-[(2,3-dimethylpiperidin-1-yl)methyl]pyridine
CID 62891492
[1-[(3-chloro-6-hydrazinyl-2-pyridinyl)methyl]piperidin-2-yl]methanol
CID 62890632
2-chloro-5-[(2-ethylpiperidin-1-yl)methyl]aniline
CID 43266179
[1-[(6-amino-3-chloro-2-pyridinyl)methyl]pyrrolidin-2-yl]methanol
CID 62890471
ethyl 1-[(3,6-dichloro-2-pyridinyl)methyl]pyrrolidine-2-carboxylate
CID 62892694
1-[(3,6-dichloro-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 62890575
2-[(2-ethylpyrrolidin-1-yl)methyl]-6-methylpyridin-3-ol
CID 82982636
[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]methanol
CID 83794056

Frequently Asked Questions

What is the IUPAC name of 1-[(3,6-dichloro-2-pyridinyl)methyl]-2-ethylazepane?
The IUPAC name of 1-[(3,6-dichloro-2-pyridinyl)methyl]-2-ethylazepane (CID 104689621) is 1-[(3,6-dichloro-2-pyridinyl)methyl]-2-ethylazepane.
What is the SMILES notation for 1-[(3,6-dichloro-2-pyridinyl)methyl]-2-ethylazepane?
The canonical SMILES for 1-[(3,6-dichloro-2-pyridinyl)methyl]-2-ethylazepane is CCC1CCCCCN1Cc1nc(Cl)ccc1Cl.
What is the InChIKey of 1-[(3,6-dichloro-2-pyridinyl)methyl]-2-ethylazepane?
The InChIKey is HCJUJFZONIHVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2N2/c1-2-11-6-4-3-5-9-18(11)10-13-12(15)7-8-14(16)17-13/h7-8,11H,2-6,9-10H2,1H3.
What are the key properties of 1-[(3,6-dichloro-2-pyridinyl)methyl]-2-ethylazepane?
1-[(3,6-dichloro-2-pyridinyl)methyl]-2-ethylazepane has a molecular weight of 287.23 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,6-dichloro-2-pyridinyl)methyl]-2-ethylazepane is sourced from PubChem (CID 104689621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).