1-(2-butoxyethyl)-4-(2-chloroethyl)piperazine

C12H25ClN2O — CID 63386670

IUPAC1-(2-butoxyethyl)-4-(2-chloroethyl)piperazine
SMILESCCCCOCCN1CCN(CCCl)CC1
InChIInChI=1S/C12H25ClN2O/c1-2-3-11-16-12-10-15-8-6-14(5-4-13)7-9-15/h2-12H2,1H3
InChIKeyOCJSRZAQVOUPFL-UHFFFAOYSA-N
MW248.80 g/mol
LogP1.66
Rot. Bonds8

About 1-(2-butoxyethyl)-4-(2-chloroethyl)piperazine

1-(2-butoxyethyl)-4-(2-chloroethyl)piperazine (PubChem CID 63386670) has the molecular formula C12H25ClN2O and a molecular weight of 248.80 g/mol. Its IUPAC name is 1-(2-butoxyethyl)-4-(2-chloroethyl)piperazine.

Molecular Properties

Compound Name1-(2-butoxyethyl)-4-(2-chloroethyl)piperazine
PubChem CID63386670
Molecular FormulaC12H25ClN2O
Molecular Weight248.80 g/mol
Exact Mass248.17
IUPAC Name1-(2-butoxyethyl)-4-(2-chloroethyl)piperazine
SMILESCCCCOCCN1CCN(CCCl)CC1
InChIInChI=1S/C12H25ClN2O/c1-2-3-11-16-12-10-15-8-6-14(5-4-13)7-9-15/h2-12H2,1H3
InChIKeyOCJSRZAQVOUPFL-UHFFFAOYSA-N
XLogP1.66
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.80
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloroethyl)-4-[2-(3-methoxypropoxy)ethyl]-1,4-diazepane
CID 103183952
1-butyl-4-(2-chloroethyl)-1,4-diazepane
CID 63387859
1,3,5-tris(2-butoxyethyl)-1,3,5-triazinane
CID 142761173
1-(2-butoxyethyl)piperidin-4-ol
CID 61067988
4-[4-(2-butoxyethyl)-1,4-diazepan-1-yl]butan-1-amine
CID 61483102
1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]piperidin-4-amine
CID 104560351
1-(2-butoxyethyl)-3-(2-chloroethyl)piperidine
CID 63388194
1-[2-(3-butoxypropoxy)ethyl]-4-[(4-methylphenyl)methyl]piperazine
CID 155739725
1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-N-methylpiperidin-4-amine
CID 104560353
1-(2-chloroethyl)-4-(4-methoxybutyl)piperazine
CID 104649698
1-[2-(2-decoxyethoxy)ethyl]piperidine
CID 175686195
1-(2-chloroethyl)-4-[3-[4-(2-chloroethyl)piperazin-1-yl]propyl]piperazine;tetrahydrochloride
CID 3042591

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyethyl)-4-(2-chloroethyl)piperazine?
The IUPAC name of 1-(2-butoxyethyl)-4-(2-chloroethyl)piperazine (CID 63386670) is 1-(2-butoxyethyl)-4-(2-chloroethyl)piperazine.
What is the SMILES notation for 1-(2-butoxyethyl)-4-(2-chloroethyl)piperazine?
The canonical SMILES for 1-(2-butoxyethyl)-4-(2-chloroethyl)piperazine is CCCCOCCN1CCN(CCCl)CC1.
What is the InChIKey of 1-(2-butoxyethyl)-4-(2-chloroethyl)piperazine?
The InChIKey is OCJSRZAQVOUPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25ClN2O/c1-2-3-11-16-12-10-15-8-6-14(5-4-13)7-9-15/h2-12H2,1H3.
What are the key properties of 1-(2-butoxyethyl)-4-(2-chloroethyl)piperazine?
1-(2-butoxyethyl)-4-(2-chloroethyl)piperazine has a molecular weight of 248.80 g/mol, XLogP of 1.66, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethyl)-4-(2-chloroethyl)piperazine is sourced from PubChem (CID 63386670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).