1-(2-butoxyethoxy)-4-(chloromethyl)benzene

C13H19ClO2 — CID 29003978

IUPAC1-(2-butoxyethoxy)-4-(chloromethyl)benzene
SMILESCCCCOCCOc1ccc(CCl)cc1
InChIInChI=1S/C13H19ClO2/c1-2-3-8-15-9-10-16-13-6-4-12(11-14)5-7-13/h4-7H,2-3,8-11H2,1H3
InChIKeyYVYPWCPTWSCVCO-UHFFFAOYSA-N
MW242.75 g/mol
LogP3.62
Rot. Bonds8

About 1-(2-butoxyethoxy)-4-(chloromethyl)benzene

1-(2-butoxyethoxy)-4-(chloromethyl)benzene (PubChem CID 29003978) has the molecular formula C13H19ClO2 and a molecular weight of 242.75 g/mol. Its IUPAC name is 1-(2-butoxyethoxy)-4-(chloromethyl)benzene.

Molecular Properties

Compound Name1-(2-butoxyethoxy)-4-(chloromethyl)benzene
PubChem CID29003978
Molecular FormulaC13H19ClO2
Molecular Weight242.75 g/mol
Exact Mass242.11
IUPAC Name1-(2-butoxyethoxy)-4-(chloromethyl)benzene
SMILESCCCCOCCOc1ccc(CCl)cc1
InChIInChI=1S/C13H19ClO2/c1-2-3-8-15-9-10-16-13-6-4-12(11-14)5-7-13/h4-7H,2-3,8-11H2,1H3
InChIKeyYVYPWCPTWSCVCO-UHFFFAOYSA-N
XLogP3.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 53.62
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-(chloromethyl)-4-octadecoxybenzene
CID 11463563
1-butoxy-4-[4-(chloromethyl)phenyl]benzene
CID 71424313
[4-[2-(2-butoxyethoxy)ethoxy]phenyl]methanamine
CID 43254346
1-(chloromethyl)-4-(4-decoxyphenyl)benzene
CID 14794612
1-(2-butoxyethoxy)-4-methylbenzene
CID 64765824
1-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-4-methylbenzene
CID 104567700
1-(2-icosoxyethoxy)-4-nonylbenzene
CID 175309903
1-butyl-4-(2-propoxyethoxy)benzene
CID 118150005
[4-(2-hexoxyethoxy)phenyl]methanamine
CID 43254396
4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]phenol
CID 104564324
1-(2-butoxyethoxy)-4-iodobenzene
CID 25259264
1-[4-(2-butoxyethoxy)phenyl]propan-2-amine
CID 54956350

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyethoxy)-4-(chloromethyl)benzene?
The IUPAC name of 1-(2-butoxyethoxy)-4-(chloromethyl)benzene (CID 29003978) is 1-(2-butoxyethoxy)-4-(chloromethyl)benzene.
What is the SMILES notation for 1-(2-butoxyethoxy)-4-(chloromethyl)benzene?
The canonical SMILES for 1-(2-butoxyethoxy)-4-(chloromethyl)benzene is CCCCOCCOc1ccc(CCl)cc1.
What is the InChIKey of 1-(2-butoxyethoxy)-4-(chloromethyl)benzene?
The InChIKey is YVYPWCPTWSCVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO2/c1-2-3-8-15-9-10-16-13-6-4-12(11-14)5-7-13/h4-7H,2-3,8-11H2,1H3.
What are the key properties of 1-(2-butoxyethoxy)-4-(chloromethyl)benzene?
1-(2-butoxyethoxy)-4-(chloromethyl)benzene has a molecular weight of 242.75 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethoxy)-4-(chloromethyl)benzene is sourced from PubChem (CID 29003978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).