2-(chloromethyl)-1-(cyclopropylmethoxymethoxy)-4-methylbenzene

C13H17ClO2 — CID 106929904

IUPAC2-(chloromethyl)-1-(cyclopropylmethoxymethoxy)-4-methylbenzene
SMILESCc1ccc(OCOCC2CC2)c(CCl)c1
InChIInChI=1S/C13H17ClO2/c1-10-2-5-13(12(6-10)7-14)16-9-15-8-11-3-4-11/h2,5-6,11H,3-4,7-9H2,1H3
InChIKeyMKWHRORVWKQPEF-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.50
Rot. Bonds6

About 2-(chloromethyl)-1-(cyclopropylmethoxymethoxy)-4-methylbenzene

2-(chloromethyl)-1-(cyclopropylmethoxymethoxy)-4-methylbenzene (PubChem CID 106929904) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(cyclopropylmethoxymethoxy)-4-methylbenzene.

Molecular Properties

Compound Name2-(chloromethyl)-1-(cyclopropylmethoxymethoxy)-4-methylbenzene
PubChem CID106929904
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name2-(chloromethyl)-1-(cyclopropylmethoxymethoxy)-4-methylbenzene
SMILESCc1ccc(OCOCC2CC2)c(CCl)c1
InChIInChI=1S/C13H17ClO2/c1-10-2-5-13(12(6-10)7-14)16-9-15-8-11-3-4-11/h2,5-6,11H,3-4,7-9H2,1H3
InChIKeyMKWHRORVWKQPEF-UHFFFAOYSA-N
XLogP3.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.50
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(cyclopropylmethoxymethoxy)-5-methylphenyl]methyl]cyclopropanamine
CID 106929315
2-(chloromethyl)-1-(methoxymethoxy)-4-methylbenzene
CID 65364631
2-(cyclopropylmethoxymethoxy)-4-methylaniline
CID 106928951
[2-(cyclopropylmethoxymethoxy)-5-methylphenyl]-trifluoroboranuide
CID 106929979
1-[2-(cyclopropylmethoxymethoxy)-5-methylphenyl]-N-methylethanamine
CID 106929188
1-[2-(cyclopropylmethoxymethoxy)-4-methylphenyl]ethanamine
CID 106929334
1-[2-(cyclopropylmethoxymethoxy)-4-methylphenyl]ethanol
CID 106929817
[2-(cyclopropylmethoxymethoxy)-5-methoxyphenyl]methanamine
CID 106929092
[2-(cyclopentylmethoxy)-5-methylphenyl]methanol
CID 63325672
[2-(cyclopropylmethoxymethoxy)-5-fluorophenyl]boronic acid
CID 106929966
4-(chloromethyl)-1-(cyclopropylmethoxymethoxy)-2-nitrobenzene
CID 106929865
2-(chloromethyl)-1-hexoxy-4-methylbenzene
CID 63535574

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(cyclopropylmethoxymethoxy)-4-methylbenzene?
The IUPAC name of 2-(chloromethyl)-1-(cyclopropylmethoxymethoxy)-4-methylbenzene (CID 106929904) is 2-(chloromethyl)-1-(cyclopropylmethoxymethoxy)-4-methylbenzene.
What is the SMILES notation for 2-(chloromethyl)-1-(cyclopropylmethoxymethoxy)-4-methylbenzene?
The canonical SMILES for 2-(chloromethyl)-1-(cyclopropylmethoxymethoxy)-4-methylbenzene is Cc1ccc(OCOCC2CC2)c(CCl)c1.
What is the InChIKey of 2-(chloromethyl)-1-(cyclopropylmethoxymethoxy)-4-methylbenzene?
The InChIKey is MKWHRORVWKQPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-10-2-5-13(12(6-10)7-14)16-9-15-8-11-3-4-11/h2,5-6,11H,3-4,7-9H2,1H3.
What are the key properties of 2-(chloromethyl)-1-(cyclopropylmethoxymethoxy)-4-methylbenzene?
2-(chloromethyl)-1-(cyclopropylmethoxymethoxy)-4-methylbenzene has a molecular weight of 240.73 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(cyclopropylmethoxymethoxy)-4-methylbenzene is sourced from PubChem (CID 106929904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).