1-[2-(chloromethyl)prop-2-enyl]-4-pyridin-2-ylpiperazine

C13H18ClN3 — CID 103067602

IUPAC1-[2-(chloromethyl)prop-2-enyl]-4-pyridin-2-ylpiperazine
SMILESC=C(CCl)CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C13H18ClN3/c1-12(10-14)11-16-6-8-17(9-7-16)13-4-2-3-5-15-13/h2-5H,1,6-11H2
InChIKeyNRUFKHUWKBGGPN-UHFFFAOYSA-N
MW251.76 g/mol
LogP2.00
Rot. Bonds4

About 1-[2-(chloromethyl)prop-2-enyl]-4-pyridin-2-ylpiperazine

1-[2-(chloromethyl)prop-2-enyl]-4-pyridin-2-ylpiperazine (PubChem CID 103067602) has the molecular formula C13H18ClN3 and a molecular weight of 251.76 g/mol. Its IUPAC name is 1-[2-(chloromethyl)prop-2-enyl]-4-pyridin-2-ylpiperazine.

Molecular Properties

Compound Name1-[2-(chloromethyl)prop-2-enyl]-4-pyridin-2-ylpiperazine
PubChem CID103067602
Molecular FormulaC13H18ClN3
Molecular Weight251.76 g/mol
Exact Mass251.12
IUPAC Name1-[2-(chloromethyl)prop-2-enyl]-4-pyridin-2-ylpiperazine
SMILESC=C(CCl)CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C13H18ClN3/c1-12(10-14)11-16-6-8-17(9-7-16)13-4-2-3-5-15-13/h2-5H,1,6-11H2
InChIKeyNRUFKHUWKBGGPN-UHFFFAOYSA-N
XLogP2.00
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]prop-2-en-1-amine
CID 103069063
1,2-bis(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 2813993
1-(5-chloropentyl)-4-pyridin-2-ylpiperazine
CID 61288750
methyl 2-(4-pyridin-2-ylpiperazin-1-yl)acetate
CID 6469766
N-(2-hydroxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 43509569
1-piperidin-1-yl-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 78782292
1-chloro-4-pyridin-2-ylpiperazine
CID 130280526
1-(2-bromoethyl)-4-pyridin-2-ylpiperazine
CID 61288555
2-(chloromethyl)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazine
CID 107373291
N-(cyclopentylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanamine
CID 62573579
4-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]morpholine
CID 13345110
2-(4-pyridin-2-ylpiperazin-1-yl)ethanamine;tetrahydrochloride
CID 23627586

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)prop-2-enyl]-4-pyridin-2-ylpiperazine?
The IUPAC name of 1-[2-(chloromethyl)prop-2-enyl]-4-pyridin-2-ylpiperazine (CID 103067602) is 1-[2-(chloromethyl)prop-2-enyl]-4-pyridin-2-ylpiperazine.
What is the SMILES notation for 1-[2-(chloromethyl)prop-2-enyl]-4-pyridin-2-ylpiperazine?
The canonical SMILES for 1-[2-(chloromethyl)prop-2-enyl]-4-pyridin-2-ylpiperazine is C=C(CCl)CN1CCN(c2ccccn2)CC1.
What is the InChIKey of 1-[2-(chloromethyl)prop-2-enyl]-4-pyridin-2-ylpiperazine?
The InChIKey is NRUFKHUWKBGGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3/c1-12(10-14)11-16-6-8-17(9-7-16)13-4-2-3-5-15-13/h2-5H,1,6-11H2.
What are the key properties of 1-[2-(chloromethyl)prop-2-enyl]-4-pyridin-2-ylpiperazine?
1-[2-(chloromethyl)prop-2-enyl]-4-pyridin-2-ylpiperazine has a molecular weight of 251.76 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)prop-2-enyl]-4-pyridin-2-ylpiperazine is sourced from PubChem (CID 103067602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).