4-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-3-chloropyridine

C16H16Cl3N — CID 79448298

IUPAC4-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-3-chloropyridine
SMILESClCC(CCl)(Cc1ccccc1)Cc1ccncc1Cl
InChIInChI=1S/C16H16Cl3N/c17-11-16(12-18,8-13-4-2-1-3-5-13)9-14-6-7-20-10-15(14)19/h1-7,10H,8-9,11-12H2
InChIKeyJLBLMAMFLRTXHQ-UHFFFAOYSA-N
MW328.67 g/mol
LogP4.98
Rot. Bonds6

About 4-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-3-chloropyridine

4-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-3-chloropyridine (PubChem CID 79448298) has the molecular formula C16H16Cl3N and a molecular weight of 328.67 g/mol. Its IUPAC name is 4-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-3-chloropyridine.

Molecular Properties

Compound Name4-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-3-chloropyridine
PubChem CID79448298
Molecular FormulaC16H16Cl3N
Molecular Weight328.67 g/mol
Exact Mass327.03
IUPAC Name4-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-3-chloropyridine
SMILESClCC(CCl)(Cc1ccccc1)Cc1ccncc1Cl
InChIInChI=1S/C16H16Cl3N/c17-11-16(12-18,8-13-4-2-1-3-5-13)9-14-6-7-20-10-15(14)19/h1-7,10H,8-9,11-12H2
InChIKeyJLBLMAMFLRTXHQ-UHFFFAOYSA-N
XLogP4.98
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.67
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-3-chloropyridine?
The IUPAC name of 4-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-3-chloropyridine (CID 79448298) is 4-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-3-chloropyridine.
What is the SMILES notation for 4-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-3-chloropyridine?
The canonical SMILES for 4-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-3-chloropyridine is ClCC(CCl)(Cc1ccccc1)Cc1ccncc1Cl.
What is the InChIKey of 4-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-3-chloropyridine?
The InChIKey is JLBLMAMFLRTXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl3N/c17-11-16(12-18,8-13-4-2-1-3-5-13)9-14-6-7-20-10-15(14)19/h1-7,10H,8-9,11-12H2.
What are the key properties of 4-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-3-chloropyridine?
4-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-3-chloropyridine has a molecular weight of 328.67 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-3-chloropyridine is sourced from PubChem (CID 79448298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).