[1-chloro-2-(chloromethyl)-4-(2-methoxyethoxy)butan-2-yl]benzene

C14H20Cl2O2 — CID 79447335

IUPAC[1-chloro-2-(chloromethyl)-4-(2-methoxyethoxy)butan-2-yl]benzene
SMILESCOCCOCCC(CCl)(CCl)c1ccccc1
InChIInChI=1S/C14H20Cl2O2/c1-17-9-10-18-8-7-14(11-15,12-16)13-5-3-2-4-6-13/h2-6H,7-12H2,1H3
InChIKeyRQWPYVGISKATHS-UHFFFAOYSA-N
MW291.22 g/mol
LogP3.46
Rot. Bonds9

About [1-chloro-2-(chloromethyl)-4-(2-methoxyethoxy)butan-2-yl]benzene

[1-chloro-2-(chloromethyl)-4-(2-methoxyethoxy)butan-2-yl]benzene (PubChem CID 79447335) has the molecular formula C14H20Cl2O2 and a molecular weight of 291.22 g/mol. Its IUPAC name is [1-chloro-2-(chloromethyl)-4-(2-methoxyethoxy)butan-2-yl]benzene.

Molecular Properties

Compound Name[1-chloro-2-(chloromethyl)-4-(2-methoxyethoxy)butan-2-yl]benzene
PubChem CID79447335
Molecular FormulaC14H20Cl2O2
Molecular Weight291.22 g/mol
Exact Mass290.08
IUPAC Name[1-chloro-2-(chloromethyl)-4-(2-methoxyethoxy)butan-2-yl]benzene
SMILESCOCCOCCC(CCl)(CCl)c1ccccc1
InChIInChI=1S/C14H20Cl2O2/c1-17-9-10-18-8-7-14(11-15,12-16)13-5-3-2-4-6-13/h2-6H,7-12H2,1H3
InChIKeyRQWPYVGISKATHS-UHFFFAOYSA-N
XLogP3.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-[4-chloro-3-(chloromethyl)-3-phenylbutoxy]benzene
CID 79446583
1-bromo-4-[1-chloro-2-(chloromethyl)-4-phenoxybutan-2-yl]benzene
CID 79444718
4-(2-methoxyethoxy)-2-(methylamino)-2-phenylbutan-1-ol
CID 116695482
benzene;1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane
CID 19879698
1-[1-chloro-2-(chloromethyl)-5-methoxypentan-2-yl]-4-methylbenzene
CID 79448262
1-[1-bromo-2-(bromomethyl)-4-(2-methoxyethoxy)butan-2-yl]-4-fluorobenzene
CID 79455898
1-amino-4-(2-methoxyethoxy)-1-phenylbutan-1-ol
CID 19098989
3-(chloromethyl)pentan-3-ylbenzene
CID 65439114
1-[4-butoxy-1-chloro-2-(chloromethyl)butan-2-yl]-3-chlorobenzene
CID 79453753
1-[1-chloro-2-(chloromethyl)-4-ethoxybutan-2-yl]-3-methylbenzene
CID 79453993
[1-iodo-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]benzene
CID 114775088
[2-methyl-4-(3-methyl-3-phenylbutoxy)butan-2-yl]benzene
CID 70593938

Frequently Asked Questions

What is the IUPAC name of [1-chloro-2-(chloromethyl)-4-(2-methoxyethoxy)butan-2-yl]benzene?
The IUPAC name of [1-chloro-2-(chloromethyl)-4-(2-methoxyethoxy)butan-2-yl]benzene (CID 79447335) is [1-chloro-2-(chloromethyl)-4-(2-methoxyethoxy)butan-2-yl]benzene.
What is the SMILES notation for [1-chloro-2-(chloromethyl)-4-(2-methoxyethoxy)butan-2-yl]benzene?
The canonical SMILES for [1-chloro-2-(chloromethyl)-4-(2-methoxyethoxy)butan-2-yl]benzene is COCCOCCC(CCl)(CCl)c1ccccc1.
What is the InChIKey of [1-chloro-2-(chloromethyl)-4-(2-methoxyethoxy)butan-2-yl]benzene?
The InChIKey is RQWPYVGISKATHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2O2/c1-17-9-10-18-8-7-14(11-15,12-16)13-5-3-2-4-6-13/h2-6H,7-12H2,1H3.
What are the key properties of [1-chloro-2-(chloromethyl)-4-(2-methoxyethoxy)butan-2-yl]benzene?
[1-chloro-2-(chloromethyl)-4-(2-methoxyethoxy)butan-2-yl]benzene has a molecular weight of 291.22 g/mol, XLogP of 3.46, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-chloro-2-(chloromethyl)-4-(2-methoxyethoxy)butan-2-yl]benzene is sourced from PubChem (CID 79447335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).