1-(chloromethyl)-3-[3-(2-methoxyethoxy)propoxy]benzene

C13H19ClO3 — CID 103410378

IUPAC1-(chloromethyl)-3-[3-(2-methoxyethoxy)propoxy]benzene
SMILESCOCCOCCCOc1cccc(CCl)c1
InChIInChI=1S/C13H19ClO3/c1-15-8-9-16-6-3-7-17-13-5-2-4-12(10-13)11-14/h2,4-5,10H,3,6-9,11H2,1H3
InChIKeyKMUCHMYXNQEAAD-UHFFFAOYSA-N
MW258.74 g/mol
LogP2.86
Rot. Bonds9

About 1-(chloromethyl)-3-[3-(2-methoxyethoxy)propoxy]benzene

1-(chloromethyl)-3-[3-(2-methoxyethoxy)propoxy]benzene (PubChem CID 103410378) has the molecular formula C13H19ClO3 and a molecular weight of 258.74 g/mol. Its IUPAC name is 1-(chloromethyl)-3-[3-(2-methoxyethoxy)propoxy]benzene.

Molecular Properties

Compound Name1-(chloromethyl)-3-[3-(2-methoxyethoxy)propoxy]benzene
PubChem CID103410378
Molecular FormulaC13H19ClO3
Molecular Weight258.74 g/mol
Exact Mass258.10
IUPAC Name1-(chloromethyl)-3-[3-(2-methoxyethoxy)propoxy]benzene
SMILESCOCCOCCCOc1cccc(CCl)c1
InChIInChI=1S/C13H19ClO3/c1-15-8-9-16-6-3-7-17-13-5-2-4-12(10-13)11-14/h2,4-5,10H,3,6-9,11H2,1H3
InChIKeyKMUCHMYXNQEAAD-UHFFFAOYSA-N
XLogP2.86
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.74
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[3-[3-[3-(2-methoxyethoxy)propoxy]propoxy]phenyl]methanamine
CID 103401471
1-[3-[2-[3-(2-methoxyethoxy)propoxy]ethoxy]phenyl]-N-methylmethanamine
CID 103406632
1-[3-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]phenyl]-N-methylmethanamine
CID 103181050
1-bromo-3-[3-(2-methoxyethoxy)propoxy]benzene
CID 103409891
1-bromo-3-[2-[3-(2-methoxyethoxy)propoxy]ethoxy]benzene
CID 103404159
3-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 63073270
1-iodo-3-[2-(3-methoxypropoxy)ethoxy]benzene
CID 103179889
N-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]ethanamine
CID 104560645
1-(chloromethyl)-3-(3-methylbutoxy)benzene
CID 28530201
[3-[3-(2-propoxyethoxy)propoxy]phenyl]methanamine
CID 55231654
N-[[3-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]propan-2-amine
CID 62455428
ethane;1-ethyl-3-(2-methoxyethoxy)benzene
CID 143725382

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-3-[3-(2-methoxyethoxy)propoxy]benzene?
The IUPAC name of 1-(chloromethyl)-3-[3-(2-methoxyethoxy)propoxy]benzene (CID 103410378) is 1-(chloromethyl)-3-[3-(2-methoxyethoxy)propoxy]benzene.
What is the SMILES notation for 1-(chloromethyl)-3-[3-(2-methoxyethoxy)propoxy]benzene?
The canonical SMILES for 1-(chloromethyl)-3-[3-(2-methoxyethoxy)propoxy]benzene is COCCOCCCOc1cccc(CCl)c1.
What is the InChIKey of 1-(chloromethyl)-3-[3-(2-methoxyethoxy)propoxy]benzene?
The InChIKey is KMUCHMYXNQEAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO3/c1-15-8-9-16-6-3-7-17-13-5-2-4-12(10-13)11-14/h2,4-5,10H,3,6-9,11H2,1H3.
What are the key properties of 1-(chloromethyl)-3-[3-(2-methoxyethoxy)propoxy]benzene?
1-(chloromethyl)-3-[3-(2-methoxyethoxy)propoxy]benzene has a molecular weight of 258.74 g/mol, XLogP of 2.86, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-3-[3-(2-methoxyethoxy)propoxy]benzene is sourced from PubChem (CID 103410378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).