1-(chloromethyl)-3-ethoxy-2-(3-methylbutoxy)benzene

C14H21ClO2 — CID 43366787

IUPAC1-(chloromethyl)-3-ethoxy-2-(3-methylbutoxy)benzene
SMILESCCOc1cccc(CCl)c1OCCC(C)C
InChIInChI=1S/C14H21ClO2/c1-4-16-13-7-5-6-12(10-15)14(13)17-9-8-11(2)3/h5-7,11H,4,8-10H2,1-3H3
InChIKeyZYGYFNOTUCGMHV-UHFFFAOYSA-N
MW256.77 g/mol
LogP4.25
Rot. Bonds7

About 1-(chloromethyl)-3-ethoxy-2-(3-methylbutoxy)benzene

1-(chloromethyl)-3-ethoxy-2-(3-methylbutoxy)benzene (PubChem CID 43366787) has the molecular formula C14H21ClO2 and a molecular weight of 256.77 g/mol. Its IUPAC name is 1-(chloromethyl)-3-ethoxy-2-(3-methylbutoxy)benzene.

Molecular Properties

Compound Name1-(chloromethyl)-3-ethoxy-2-(3-methylbutoxy)benzene
PubChem CID43366787
Molecular FormulaC14H21ClO2
Molecular Weight256.77 g/mol
Exact Mass256.12
IUPAC Name1-(chloromethyl)-3-ethoxy-2-(3-methylbutoxy)benzene
SMILESCCOc1cccc(CCl)c1OCCC(C)C
InChIInChI=1S/C14H21ClO2/c1-4-16-13-7-5-6-12(10-15)14(13)17-9-8-11(2)3/h5-7,11H,4,8-10H2,1-3H3
InChIKeyZYGYFNOTUCGMHV-UHFFFAOYSA-N
XLogP4.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.77
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(chloromethyl)-3-ethoxy-2-(2-methylpropoxy)benzene
CID 43366782
1-ethyl-2,3-bis(3-methylbutoxy)benzene
CID 91472485
2-[[2-(chloromethyl)-6-ethoxyphenoxy]methyl]pyrimidine
CID 62699199
1-(chloromethyl)-2-(cyclobutylmethoxy)-3-ethoxybenzene
CID 65457606
2-(3-methylbutoxy)-1-prop-2-enyl-3-propoxybenzene
CID 24770494
[3-methoxy-2-(3-methylbutoxy)phenyl]methanamine
CID 43471421
1-(chloromethyl)-3-methoxy-2-(2-propan-2-yloxyethoxy)benzene
CID 54957914
3-ethoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 61484674
2-[[2-(chloromethyl)-6-ethoxyphenoxy]methyl]-5-ethylthiophene
CID 43366790
2-[[2-(chloromethyl)-6-ethoxyphenoxy]methyl]pyridine
CID 43366814
1-(chloromethyl)-2-(4-methylpentoxy)benzene
CID 29004036
1-(chloromethyl)-2-cyclopentyloxy-3-ethoxybenzene
CID 43174667

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-3-ethoxy-2-(3-methylbutoxy)benzene?
The IUPAC name of 1-(chloromethyl)-3-ethoxy-2-(3-methylbutoxy)benzene (CID 43366787) is 1-(chloromethyl)-3-ethoxy-2-(3-methylbutoxy)benzene.
What is the SMILES notation for 1-(chloromethyl)-3-ethoxy-2-(3-methylbutoxy)benzene?
The canonical SMILES for 1-(chloromethyl)-3-ethoxy-2-(3-methylbutoxy)benzene is CCOc1cccc(CCl)c1OCCC(C)C.
What is the InChIKey of 1-(chloromethyl)-3-ethoxy-2-(3-methylbutoxy)benzene?
The InChIKey is ZYGYFNOTUCGMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO2/c1-4-16-13-7-5-6-12(10-15)14(13)17-9-8-11(2)3/h5-7,11H,4,8-10H2,1-3H3.
What are the key properties of 1-(chloromethyl)-3-ethoxy-2-(3-methylbutoxy)benzene?
1-(chloromethyl)-3-ethoxy-2-(3-methylbutoxy)benzene has a molecular weight of 256.77 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-3-ethoxy-2-(3-methylbutoxy)benzene is sourced from PubChem (CID 43366787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).