3-[1-(chloromethyl)-2-methylcyclopropyl]propoxymethylbenzene

C15H21ClO — CID 165445447

IUPAC3-[1-(chloromethyl)-2-methylcyclopropyl]propoxymethylbenzene
SMILESCC1CC1(CCl)CCCOCc1ccccc1
InChIInChI=1S/C15H21ClO/c1-13-10-15(13,12-16)8-5-9-17-11-14-6-3-2-4-7-14/h2-4,6-7,13H,5,8-12H2,1H3
InChIKeyNVNZSZJWIMNFJY-UHFFFAOYSA-N
MW252.78 g/mol
LogP4.25
Rot. Bonds7

About 3-[1-(chloromethyl)-2-methylcyclopropyl]propoxymethylbenzene

3-[1-(chloromethyl)-2-methylcyclopropyl]propoxymethylbenzene (PubChem CID 165445447) has the molecular formula C15H21ClO and a molecular weight of 252.78 g/mol. Its IUPAC name is 3-[1-(chloromethyl)-2-methylcyclopropyl]propoxymethylbenzene.

Molecular Properties

Compound Name3-[1-(chloromethyl)-2-methylcyclopropyl]propoxymethylbenzene
PubChem CID165445447
Molecular FormulaC15H21ClO
Molecular Weight252.78 g/mol
Exact Mass252.13
IUPAC Name3-[1-(chloromethyl)-2-methylcyclopropyl]propoxymethylbenzene
SMILESCC1CC1(CCl)CCCOCc1ccccc1
InChIInChI=1S/C15H21ClO/c1-13-10-15(13,12-16)8-5-9-17-11-14-6-3-2-4-7-14/h2-4,6-7,13H,5,8-12H2,1H3
InChIKeyNVNZSZJWIMNFJY-UHFFFAOYSA-N
XLogP4.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.78
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[1-(bromomethyl)-3-methylcyclobutyl]propoxymethylbenzene
CID 165445921
(2R)-2-butyl-2-(3-phenylmethoxypropyl)oxirane
CID 102021945
(2R)-2-methyl-2-(3-phenylmethoxypropyl)cyclohexan-1-ol
CID 131850860
(1R,5S)-4,4-dimethyl-1-(3-phenylmethoxypropyl)-2,3,8-trioxabicyclo[3.2.1]octane
CID 102280446
(5R,6S)-5-methyl-6-(3-phenylmethoxypropyl)piperidin-2-one
CID 10923310
8,8-dioxo-3-(3-phenylmethoxypropyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171963344
[1-(3-phenylmethoxypropyl)cyclobutyl]methanol
CID 11264817
butoxymethylbenzene;ethane
CID 145341806
bis(carbon dioxide);9-[2-ethyl-1-(9-hydroxynonyl)cyclopropyl]nonan-1-ol;9-[2-ethyl-1-(9-phenylmethoxynonyl)cyclopropyl]nonoxymethylbenzene
CID 161446507
9-methyl-7-(3-phenylmethoxypropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171963355
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
9-benzyl-7-(3-phenylmethoxypropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171963356

Frequently Asked Questions

What is the IUPAC name of 3-[1-(chloromethyl)-2-methylcyclopropyl]propoxymethylbenzene?
The IUPAC name of 3-[1-(chloromethyl)-2-methylcyclopropyl]propoxymethylbenzene (CID 165445447) is 3-[1-(chloromethyl)-2-methylcyclopropyl]propoxymethylbenzene.
What is the SMILES notation for 3-[1-(chloromethyl)-2-methylcyclopropyl]propoxymethylbenzene?
The canonical SMILES for 3-[1-(chloromethyl)-2-methylcyclopropyl]propoxymethylbenzene is CC1CC1(CCl)CCCOCc1ccccc1.
What is the InChIKey of 3-[1-(chloromethyl)-2-methylcyclopropyl]propoxymethylbenzene?
The InChIKey is NVNZSZJWIMNFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO/c1-13-10-15(13,12-16)8-5-9-17-11-14-6-3-2-4-7-14/h2-4,6-7,13H,5,8-12H2,1H3.
What are the key properties of 3-[1-(chloromethyl)-2-methylcyclopropyl]propoxymethylbenzene?
3-[1-(chloromethyl)-2-methylcyclopropyl]propoxymethylbenzene has a molecular weight of 252.78 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(chloromethyl)-2-methylcyclopropyl]propoxymethylbenzene is sourced from PubChem (CID 165445447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).