1-[5-(chloromethyl)pyrazin-2-yl]-2-ethylazepane

C13H20ClN3 — CID 107373567

IUPAC1-[5-(chloromethyl)pyrazin-2-yl]-2-ethylazepane
SMILESCCC1CCCCCN1c1cnc(CCl)cn1
InChIInChI=1S/C13H20ClN3/c1-2-12-6-4-3-5-7-17(12)13-10-15-11(8-14)9-16-13/h9-10,12H,2-8H2,1H3
InChIKeySJCGGRZPJBRJTQ-UHFFFAOYSA-N
MW253.78 g/mol
LogP3.37
Rot. Bonds3

About 1-[5-(chloromethyl)pyrazin-2-yl]-2-ethylazepane

1-[5-(chloromethyl)pyrazin-2-yl]-2-ethylazepane (PubChem CID 107373567) has the molecular formula C13H20ClN3 and a molecular weight of 253.78 g/mol. Its IUPAC name is 1-[5-(chloromethyl)pyrazin-2-yl]-2-ethylazepane.

Molecular Properties

Compound Name1-[5-(chloromethyl)pyrazin-2-yl]-2-ethylazepane
PubChem CID107373567
Molecular FormulaC13H20ClN3
Molecular Weight253.78 g/mol
Exact Mass253.13
IUPAC Name1-[5-(chloromethyl)pyrazin-2-yl]-2-ethylazepane
SMILESCCC1CCCCCN1c1cnc(CCl)cn1
InChIInChI=1S/C13H20ClN3/c1-2-12-6-4-3-5-7-17(12)13-10-15-11(8-14)9-16-13/h9-10,12H,2-8H2,1H3
InChIKeySJCGGRZPJBRJTQ-UHFFFAOYSA-N
XLogP3.37
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.78
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[5-(2-ethylazepan-1-yl)pyrazin-2-yl]methanamine
CID 104688923
N-[[5-(2-ethylazepan-1-yl)pyrazin-2-yl]methyl]propan-1-amine
CID 107380858
N-[[5-(2-ethylpiperidin-1-yl)pyrazin-2-yl]methyl]ethanamine
CID 107379083
N-[[5-(2-ethylpyrrolidin-1-yl)pyrazin-2-yl]methyl]-2-methylpropan-2-amine
CID 107378795
[5-(2-propylpiperidin-1-yl)pyrazin-2-yl]methanol
CID 107372941
N-cyclohexyl-5-(2-ethylpiperidin-1-yl)pyrazine-2-carboxamide
CID 109274707
4-(chloromethyl)-2-(2-ethylpiperidin-1-yl)-6-propylpyridine
CID 113380643
methyl 5-(2-ethylpiperidin-1-yl)pyrazine-2-carboxylate
CID 104696638
[2-(2-ethylazepan-1-yl)pyrimidin-5-yl]methanamine
CID 104690773
[5-(2-ethylpiperidin-1-yl)pyrazin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 109275073
N-[[5-chloro-2-(2-ethylpiperidin-1-yl)-4-pyridinyl]methyl]propan-2-amine
CID 114925391
N-[[5-chloro-2-(2-ethylpiperidin-1-yl)-4-pyridinyl]methyl]-2-methylpropan-2-amine
CID 114925386

Frequently Asked Questions

What is the IUPAC name of 1-[5-(chloromethyl)pyrazin-2-yl]-2-ethylazepane?
The IUPAC name of 1-[5-(chloromethyl)pyrazin-2-yl]-2-ethylazepane (CID 107373567) is 1-[5-(chloromethyl)pyrazin-2-yl]-2-ethylazepane.
What is the SMILES notation for 1-[5-(chloromethyl)pyrazin-2-yl]-2-ethylazepane?
The canonical SMILES for 1-[5-(chloromethyl)pyrazin-2-yl]-2-ethylazepane is CCC1CCCCCN1c1cnc(CCl)cn1.
What is the InChIKey of 1-[5-(chloromethyl)pyrazin-2-yl]-2-ethylazepane?
The InChIKey is SJCGGRZPJBRJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3/c1-2-12-6-4-3-5-7-17(12)13-10-15-11(8-14)9-16-13/h9-10,12H,2-8H2,1H3.
What are the key properties of 1-[5-(chloromethyl)pyrazin-2-yl]-2-ethylazepane?
1-[5-(chloromethyl)pyrazin-2-yl]-2-ethylazepane has a molecular weight of 253.78 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(chloromethyl)pyrazin-2-yl]-2-ethylazepane is sourced from PubChem (CID 107373567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).