1-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-3-chlorobenzene

C17H17Cl3 — CID 79448029

IUPAC1-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-3-chlorobenzene
SMILESClCC(CCl)(Cc1ccccc1)Cc1cccc(Cl)c1
InChIInChI=1S/C17H17Cl3/c18-12-17(13-19,10-14-5-2-1-3-6-14)11-15-7-4-8-16(20)9-15/h1-9H,10-13H2
InChIKeyONXDMPCKIATREX-UHFFFAOYSA-N
MW327.68 g/mol
LogP5.59
Rot. Bonds6

About 1-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-3-chlorobenzene

1-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-3-chlorobenzene (PubChem CID 79448029) has the molecular formula C17H17Cl3 and a molecular weight of 327.68 g/mol. Its IUPAC name is 1-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-3-chlorobenzene.

Molecular Properties

Compound Name1-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-3-chlorobenzene
PubChem CID79448029
Molecular FormulaC17H17Cl3
Molecular Weight327.68 g/mol
Exact Mass326.04
IUPAC Name1-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-3-chlorobenzene
SMILESClCC(CCl)(Cc1ccccc1)Cc1cccc(Cl)c1
InChIInChI=1S/C17H17Cl3/c18-12-17(13-19,10-14-5-2-1-3-6-14)11-15-7-4-8-16(20)9-15/h1-9H,10-13H2
InChIKeyONXDMPCKIATREX-UHFFFAOYSA-N
XLogP5.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.68
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-4-chloro-2-fluorobenzene
CID 114862213
1-chloro-3-(2,2,2-tribromoethyl)benzene
CID 54491677
2,2-bis(chloromethyl)pentylbenzene
CID 79447192
[4-chloro-2-(2-chloroethyl)-2-(chloromethyl)butyl]benzene
CID 141150481
1-chloro-3-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]benzene
CID 79447991
1-chloro-3-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]benzene
CID 79453395
(2R)-3-amino-2-[(3-chlorophenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 12013692
4-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-3-chloropyridine
CID 79448298
1-chloro-3-(2,2-dimethoxypropyl)benzene
CID 102600712
1-[2-(bromomethyl)-2-phenylbutyl]-3-chlorobenzene
CID 66048066
1-chloro-2-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)propan-2-ol
CID 68777487
5-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-1,3-thiazole
CID 112645411

Frequently Asked Questions

What is the IUPAC name of 1-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-3-chlorobenzene?
The IUPAC name of 1-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-3-chlorobenzene (CID 79448029) is 1-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-3-chlorobenzene.
What is the SMILES notation for 1-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-3-chlorobenzene?
The canonical SMILES for 1-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-3-chlorobenzene is ClCC(CCl)(Cc1ccccc1)Cc1cccc(Cl)c1.
What is the InChIKey of 1-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-3-chlorobenzene?
The InChIKey is ONXDMPCKIATREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl3/c18-12-17(13-19,10-14-5-2-1-3-6-14)11-15-7-4-8-16(20)9-15/h1-9H,10-13H2.
What are the key properties of 1-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-3-chlorobenzene?
1-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-3-chlorobenzene has a molecular weight of 327.68 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-3-chlorobenzene is sourced from PubChem (CID 79448029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).