1-(butoxymethyl)-2-(chloromethyl)benzene

C12H17ClO — CID 68968574

IUPAC1-(butoxymethyl)-2-(chloromethyl)benzene
SMILESCCCCOCc1ccccc1CCl
InChIInChI=1S/C12H17ClO/c1-2-3-8-14-10-12-7-5-4-6-11(12)9-13/h4-7H,2-3,8-10H2,1H3
InChIKeyQHXNZDWAFXPWMK-UHFFFAOYSA-N
MW212.72 g/mol
LogP3.74
Rot. Bonds6

About 1-(butoxymethyl)-2-(chloromethyl)benzene

1-(butoxymethyl)-2-(chloromethyl)benzene (PubChem CID 68968574) has the molecular formula C12H17ClO and a molecular weight of 212.72 g/mol. Its IUPAC name is 1-(butoxymethyl)-2-(chloromethyl)benzene.

Molecular Properties

Compound Name1-(butoxymethyl)-2-(chloromethyl)benzene
PubChem CID68968574
Molecular FormulaC12H17ClO
Molecular Weight212.72 g/mol
Exact Mass212.10
IUPAC Name1-(butoxymethyl)-2-(chloromethyl)benzene
SMILESCCCCOCc1ccccc1CCl
InChIInChI=1S/C12H17ClO/c1-2-3-8-14-10-12-7-5-4-6-11(12)9-13/h4-7H,2-3,8-10H2,1H3
InChIKeyQHXNZDWAFXPWMK-UHFFFAOYSA-N
XLogP3.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.72
LogP ≤ 53.74
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

1-[2-(2-butoxyethoxymethyl)phenyl]-N-methylmethanamine
CID 62455461
N-[[2-(pentoxymethyl)phenyl]methyl]cyclopropanamine
CID 62450085
N-[[2-(pentoxymethyl)phenyl]methyl]propan-1-amine
CID 62449906
1-pentyl-2-[(2-pentylphenyl)methoxymethyl]benzene
CID 67292261
1-(chloromethyl)-2-decylbenzene
CID 14385709
butoxymethylbenzene;ethane
CID 145341806
[2-(4-chlorobutoxymethyl)phenyl]methyl N-octadecylcarbamate
CID 139843187
N-ethyl-2-[2-(pentoxymethyl)phenyl]ethanamine
CID 113314855
1-(hexoxymethyl)naphthalene
CID 18427527
4-(chloromethyl)-2-[2-(pentoxymethyl)phenyl]-1,3-thiazole
CID 43275214
N-[[2-(heptoxymethyl)phenyl]methyl]propan-2-amine
CID 63490911
lithium;butoxymethylbenzene;hydride
CID 175482454

Frequently Asked Questions

What is the IUPAC name of 1-(butoxymethyl)-2-(chloromethyl)benzene?
The IUPAC name of 1-(butoxymethyl)-2-(chloromethyl)benzene (CID 68968574) is 1-(butoxymethyl)-2-(chloromethyl)benzene.
What is the SMILES notation for 1-(butoxymethyl)-2-(chloromethyl)benzene?
The canonical SMILES for 1-(butoxymethyl)-2-(chloromethyl)benzene is CCCCOCc1ccccc1CCl.
What is the InChIKey of 1-(butoxymethyl)-2-(chloromethyl)benzene?
The InChIKey is QHXNZDWAFXPWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO/c1-2-3-8-14-10-12-7-5-4-6-11(12)9-13/h4-7H,2-3,8-10H2,1H3.
What are the key properties of 1-(butoxymethyl)-2-(chloromethyl)benzene?
1-(butoxymethyl)-2-(chloromethyl)benzene has a molecular weight of 212.72 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butoxymethyl)-2-(chloromethyl)benzene is sourced from PubChem (CID 68968574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).