1-(3-chloropropoxy)-4-(2-methoxyethyl)-2-methylbenzene

C13H19ClO2 — CID 155000329

IUPAC1-(3-chloropropoxy)-4-(2-methoxyethyl)-2-methylbenzene
SMILESCOCCc1ccc(OCCCCl)c(C)c1
InChIInChI=1S/C13H19ClO2/c1-11-10-12(6-9-15-2)4-5-13(11)16-8-3-7-14/h4-5,10H,3,6-9H2,1-2H3
InChIKeyFYOOAEVYHFLYIC-UHFFFAOYSA-N
MW242.75 g/mol
LogP3.19
Rot. Bonds7

About 1-(3-chloropropoxy)-4-(2-methoxyethyl)-2-methylbenzene

1-(3-chloropropoxy)-4-(2-methoxyethyl)-2-methylbenzene (PubChem CID 155000329) has the molecular formula C13H19ClO2 and a molecular weight of 242.75 g/mol. Its IUPAC name is 1-(3-chloropropoxy)-4-(2-methoxyethyl)-2-methylbenzene.

Molecular Properties

Compound Name1-(3-chloropropoxy)-4-(2-methoxyethyl)-2-methylbenzene
PubChem CID155000329
Molecular FormulaC13H19ClO2
Molecular Weight242.75 g/mol
Exact Mass242.11
IUPAC Name1-(3-chloropropoxy)-4-(2-methoxyethyl)-2-methylbenzene
SMILESCOCCc1ccc(OCCCCl)c(C)c1
InChIInChI=1S/C13H19ClO2/c1-11-10-12(6-9-15-2)4-5-13(11)16-8-3-7-14/h4-5,10H,3,6-9H2,1-2H3
InChIKeyFYOOAEVYHFLYIC-UHFFFAOYSA-N
XLogP3.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 53.19
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'}

Analyze 1-(3-chloropropoxy)-4-(2-methoxyethyl)-2-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-chloropropyl)-1-methoxy-2-methylbenzene
CID 116926643
2-(2-chloroethoxy)-5-(2-methoxyethyl)-1,3-dimethylbenzene
CID 139711879
4-(2-methoxyethyl)-2-methylphenol
CID 19977526
1-(4-bromobutoxy)-2-methyl-4-propylbenzene
CID 22367705
4-chloro-1-(4-chlorobutoxy)-2-methylbenzene
CID 12928638
3-[4-(3-chloropropoxy)-3-methoxyphenyl]propan-1-amine
CID 170867447
4-(3-methoxypropoxy)-3-methylaniline
CID 26190033
1-cyclopropyloxy-4-(3-methoxypropyl)-2-methylbenzene
CID 126691657
2-[[2-methyl-4-[2-(oxiran-2-ylmethoxy)ethyl]phenoxy]methyl]oxirane
CID 170966113
4-(2-methoxyethyl)-2-methylbenzonitrile
CID 175288707
4-tert-butyl-1-(5-chloropentoxy)-2-methylbenzene
CID 43351908
4-bromo-1-(6-chlorohexoxy)-2-methylbenzene
CID 63498941

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropoxy)-4-(2-methoxyethyl)-2-methylbenzene?
The IUPAC name of 1-(3-chloropropoxy)-4-(2-methoxyethyl)-2-methylbenzene (CID 155000329) is 1-(3-chloropropoxy)-4-(2-methoxyethyl)-2-methylbenzene.
What is the SMILES notation for 1-(3-chloropropoxy)-4-(2-methoxyethyl)-2-methylbenzene?
The canonical SMILES for 1-(3-chloropropoxy)-4-(2-methoxyethyl)-2-methylbenzene is COCCc1ccc(OCCCCl)c(C)c1.
What is the InChIKey of 1-(3-chloropropoxy)-4-(2-methoxyethyl)-2-methylbenzene?
The InChIKey is FYOOAEVYHFLYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO2/c1-11-10-12(6-9-15-2)4-5-13(11)16-8-3-7-14/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of 1-(3-chloropropoxy)-4-(2-methoxyethyl)-2-methylbenzene?
1-(3-chloropropoxy)-4-(2-methoxyethyl)-2-methylbenzene has a molecular weight of 242.75 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropoxy)-4-(2-methoxyethyl)-2-methylbenzene is sourced from PubChem (CID 155000329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).