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

C14H20Cl2N2 — CID 106993927

IUPAC1-[(2,6-dichloro-3-pyridinyl)methyl]-2-ethylazepane
SMILESCCC1CCCCCN1Cc1ccc(Cl)nc1Cl
InChIInChI=1S/C14H20Cl2N2/c1-2-12-6-4-3-5-9-18(12)10-11-7-8-13(15)17-14(11)16/h7-8,12H,2-6,9-10H2,1H3
InChIKeyFLKQLJBRKHITOH-UHFFFAOYSA-N
MW287.23 g/mol
LogP4.54
Rot. Bonds3

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

1-[(2,6-dichloro-3-pyridinyl)methyl]-2-ethylazepane (PubChem CID 106993927) has the molecular formula C14H20Cl2N2 and a molecular weight of 287.23 g/mol. Its IUPAC name is 1-[(2,6-dichloro-3-pyridinyl)methyl]-2-ethylazepane.

Molecular Properties

Compound Name1-[(2,6-dichloro-3-pyridinyl)methyl]-2-ethylazepane
PubChem CID106993927
Molecular FormulaC14H20Cl2N2
Molecular Weight287.23 g/mol
Exact Mass286.10
IUPAC Name1-[(2,6-dichloro-3-pyridinyl)methyl]-2-ethylazepane
SMILESCCC1CCCCCN1Cc1ccc(Cl)nc1Cl
InChIInChI=1S/C14H20Cl2N2/c1-2-12-6-4-3-5-9-18(12)10-11-7-8-13(15)17-14(11)16/h7-8,12H,2-6,9-10H2,1H3
InChIKeyFLKQLJBRKHITOH-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

1-[(2,6-dichloro-3-pyridinyl)methyl]-2-ethyl-4-methyl-1,4-diazepane
CID 114086740
1-[(3,6-dichloro-2-pyridinyl)methyl]-2-ethylazepane
CID 104689621
2,6-dichloro-3-[(2-propan-2-ylpyrrolidin-1-yl)methyl]pyridine
CID 106993827
1-[(4-bromo-2-fluorophenyl)methyl]-2-ethylazepane
CID 113441891
4-chloro-3-[(2-ethylpyrrolidin-1-yl)methyl]aniline
CID 60973735
[2-[(2-ethylazepan-1-yl)methyl]-5-fluorophenyl]methanamine
CID 104689110
[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]methanol
CID 83794056
(2S)-1-[(4-bromophenyl)methyl]-2-ethylpiperidine
CID 95356235
2,6-dichloro-3-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]pyridine
CID 106993757
4-[(2-ethylpiperidin-1-yl)methyl]-3-fluoroaniline
CID 64767866
(2R)-2-ethyl-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidine
CID 783211
5-chloro-N-ethyl-6-[(2-ethylpiperidin-1-yl)methyl]pyridin-2-amine
CID 62891478

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichloro-3-pyridinyl)methyl]-2-ethylazepane?
The IUPAC name of 1-[(2,6-dichloro-3-pyridinyl)methyl]-2-ethylazepane (CID 106993927) is 1-[(2,6-dichloro-3-pyridinyl)methyl]-2-ethylazepane.
What is the SMILES notation for 1-[(2,6-dichloro-3-pyridinyl)methyl]-2-ethylazepane?
The canonical SMILES for 1-[(2,6-dichloro-3-pyridinyl)methyl]-2-ethylazepane is CCC1CCCCCN1Cc1ccc(Cl)nc1Cl.
What is the InChIKey of 1-[(2,6-dichloro-3-pyridinyl)methyl]-2-ethylazepane?
The InChIKey is FLKQLJBRKHITOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2N2/c1-2-12-6-4-3-5-9-18(12)10-11-7-8-13(15)17-14(11)16/h7-8,12H,2-6,9-10H2,1H3.
What are the key properties of 1-[(2,6-dichloro-3-pyridinyl)methyl]-2-ethylazepane?
1-[(2,6-dichloro-3-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-[(2,6-dichloro-3-pyridinyl)methyl]-2-ethylazepane is sourced from PubChem (CID 106993927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).