1-[2-(chloromethyl)piperidin-1-yl]phthalazine

C14H16ClN3 — CID 63392073

IUPAC1-[2-(chloromethyl)piperidin-1-yl]phthalazine
SMILESClCC1CCCCN1c1nncc2ccccc12
InChIInChI=1S/C14H16ClN3/c15-9-12-6-3-4-8-18(12)14-13-7-2-1-5-11(13)10-16-17-14/h1-2,5,7,10,12H,3-4,6,8-9H2
InChIKeyQMTJEAFVIOMLEG-UHFFFAOYSA-N
MW261.76 g/mol
LogP3.23
Rot. Bonds2

About 1-[2-(chloromethyl)piperidin-1-yl]phthalazine

1-[2-(chloromethyl)piperidin-1-yl]phthalazine (PubChem CID 63392073) has the molecular formula C14H16ClN3 and a molecular weight of 261.76 g/mol. Its IUPAC name is 1-[2-(chloromethyl)piperidin-1-yl]phthalazine.

Molecular Properties

Compound Name1-[2-(chloromethyl)piperidin-1-yl]phthalazine
PubChem CID63392073
Molecular FormulaC14H16ClN3
Molecular Weight261.76 g/mol
Exact Mass261.10
IUPAC Name1-[2-(chloromethyl)piperidin-1-yl]phthalazine
SMILESClCC1CCCCN1c1nncc2ccccc12
InChIInChI=1S/C14H16ClN3/c15-9-12-6-3-4-8-18(12)14-13-7-2-1-5-11(13)10-16-17-14/h1-2,5,7,10,12H,3-4,6,8-9H2
InChIKeyQMTJEAFVIOMLEG-UHFFFAOYSA-N
XLogP3.23
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.76
LogP ≤ 53.23
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

1-[2-(2-chloroethyl)piperidin-1-yl]phthalazine
CID 63392510
1-(4-chloropiperidin-1-yl)phthalazine
CID 63388772
1-(4-piperidin-1-ylpiperidin-1-yl)phthalazine
CID 155230081
(1-isoquinolin-1-ylazepan-2-yl)methanamine
CID 116640341
2-(1-phthalazin-1-ylpiperidin-4-yl)ethanamine
CID 62587804
(1-phthalazin-1-ylpiperidin-4-yl)methanol;hydrochloride
CID 140971986
[1-(2-ethylpiperidin-1-yl)isoquinolin-3-yl]methanol
CID 61254969
2-[1-(4-methylphthalazin-1-yl)piperidin-2-yl]ethanamine
CID 63767576
1-[2-(hydroxymethyl)piperidin-1-yl]isoquinoline-3-carboxylic acid
CID 61407165
2-(1-phthalazin-1-ylpyrrolidin-3-yl)ethanol
CID 114799546
1-[4-(2-bromoethoxy)piperidin-1-yl]phthalazine
CID 82701523
1-[2-(chloromethyl)azepan-1-yl]-6-methoxyisoquinoline
CID 106543197

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)piperidin-1-yl]phthalazine?
The IUPAC name of 1-[2-(chloromethyl)piperidin-1-yl]phthalazine (CID 63392073) is 1-[2-(chloromethyl)piperidin-1-yl]phthalazine.
What is the SMILES notation for 1-[2-(chloromethyl)piperidin-1-yl]phthalazine?
The canonical SMILES for 1-[2-(chloromethyl)piperidin-1-yl]phthalazine is ClCC1CCCCN1c1nncc2ccccc12.
What is the InChIKey of 1-[2-(chloromethyl)piperidin-1-yl]phthalazine?
The InChIKey is QMTJEAFVIOMLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3/c15-9-12-6-3-4-8-18(12)14-13-7-2-1-5-11(13)10-16-17-14/h1-2,5,7,10,12H,3-4,6,8-9H2.
What are the key properties of 1-[2-(chloromethyl)piperidin-1-yl]phthalazine?
1-[2-(chloromethyl)piperidin-1-yl]phthalazine has a molecular weight of 261.76 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)piperidin-1-yl]phthalazine is sourced from PubChem (CID 63392073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).