1-butan-2-yl-4-[3-chloro-5-(chloromethyl)-2-pyridinyl]piperazine

C14H21Cl2N3 — CID 55116917

IUPAC1-butan-2-yl-4-[3-chloro-5-(chloromethyl)-2-pyridinyl]piperazine
SMILESCCC(C)N1CCN(c2ncc(CCl)cc2Cl)CC1
InChIInChI=1S/C14H21Cl2N3/c1-3-11(2)18-4-6-19(7-5-18)14-13(16)8-12(9-15)10-17-14/h8,10-11H,3-7,9H2,1-2H3
InChIKeyGJZVRYXRHBDJTO-UHFFFAOYSA-N
MW302.25 g/mol
LogP3.39
Rot. Bonds4

About 1-butan-2-yl-4-[3-chloro-5-(chloromethyl)-2-pyridinyl]piperazine

1-butan-2-yl-4-[3-chloro-5-(chloromethyl)-2-pyridinyl]piperazine (PubChem CID 55116917) has the molecular formula C14H21Cl2N3 and a molecular weight of 302.25 g/mol. Its IUPAC name is 1-butan-2-yl-4-[3-chloro-5-(chloromethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-butan-2-yl-4-[3-chloro-5-(chloromethyl)-2-pyridinyl]piperazine
PubChem CID55116917
Molecular FormulaC14H21Cl2N3
Molecular Weight302.25 g/mol
Exact Mass301.11
IUPAC Name1-butan-2-yl-4-[3-chloro-5-(chloromethyl)-2-pyridinyl]piperazine
SMILESCCC(C)N1CCN(c2ncc(CCl)cc2Cl)CC1
InChIInChI=1S/C14H21Cl2N3/c1-3-11(2)18-4-6-19(7-5-18)14-13(16)8-12(9-15)10-17-14/h8,10-11H,3-7,9H2,1-2H3
InChIKeyGJZVRYXRHBDJTO-UHFFFAOYSA-N
XLogP3.39
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-[3-chloro-5-(chloromethyl)-2-pyridinyl]piperazine?
The IUPAC name of 1-butan-2-yl-4-[3-chloro-5-(chloromethyl)-2-pyridinyl]piperazine (CID 55116917) is 1-butan-2-yl-4-[3-chloro-5-(chloromethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for 1-butan-2-yl-4-[3-chloro-5-(chloromethyl)-2-pyridinyl]piperazine?
The canonical SMILES for 1-butan-2-yl-4-[3-chloro-5-(chloromethyl)-2-pyridinyl]piperazine is CCC(C)N1CCN(c2ncc(CCl)cc2Cl)CC1.
What is the InChIKey of 1-butan-2-yl-4-[3-chloro-5-(chloromethyl)-2-pyridinyl]piperazine?
The InChIKey is GJZVRYXRHBDJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl2N3/c1-3-11(2)18-4-6-19(7-5-18)14-13(16)8-12(9-15)10-17-14/h8,10-11H,3-7,9H2,1-2H3.
What are the key properties of 1-butan-2-yl-4-[3-chloro-5-(chloromethyl)-2-pyridinyl]piperazine?
1-butan-2-yl-4-[3-chloro-5-(chloromethyl)-2-pyridinyl]piperazine has a molecular weight of 302.25 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-[3-chloro-5-(chloromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 55116917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).