1-(chloromethyl)-2-(4-methylpentoxy)benzene

C13H19ClO — CID 29004036

IUPAC1-(chloromethyl)-2-(4-methylpentoxy)benzene
SMILESCC(C)CCCOc1ccccc1CCl
InChIInChI=1S/C13H19ClO/c1-11(2)6-5-9-15-13-8-4-3-7-12(13)10-14/h3-4,7-8,11H,5-6,9-10H2,1-2H3
InChIKeyNPRVWDYVXXMIFY-UHFFFAOYSA-N
MW226.75 g/mol
LogP4.24
Rot. Bonds6

About 1-(chloromethyl)-2-(4-methylpentoxy)benzene

1-(chloromethyl)-2-(4-methylpentoxy)benzene (PubChem CID 29004036) has the molecular formula C13H19ClO and a molecular weight of 226.75 g/mol. Its IUPAC name is 1-(chloromethyl)-2-(4-methylpentoxy)benzene.

Molecular Properties

Compound Name1-(chloromethyl)-2-(4-methylpentoxy)benzene
PubChem CID29004036
Molecular FormulaC13H19ClO
Molecular Weight226.75 g/mol
Exact Mass226.11
IUPAC Name1-(chloromethyl)-2-(4-methylpentoxy)benzene
SMILESCC(C)CCCOc1ccccc1CCl
InChIInChI=1S/C13H19ClO/c1-11(2)6-5-9-15-13-8-4-3-7-12(13)10-14/h3-4,7-8,11H,5-6,9-10H2,1-2H3
InChIKeyNPRVWDYVXXMIFY-UHFFFAOYSA-N
XLogP4.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 54.24
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

2-[2-(4-methylpentoxy)phenyl]acetic acid
CID 83153029
1,4-bis(chloromethyl)-2-methoxy-5-(4-methylpentoxy)benzene
CID 134896794
1-chloro-2-(4-methylpentoxy)benzene
CID 59060951
1-(chloromethyl)-2-(4-methoxybutoxy)benzene
CID 104648077
N-[[2-(4-methylpentoxy)phenyl]methyl]ethanamine
CID 113223004
1-(bromomethyl)-2-(3-methylbutoxy)benzene
CID 43141565
2-methoxy-N-[[2-(4-methylpentoxy)phenyl]methyl]ethanamine
CID 83156925
1-(2-bromoethoxy)-2-(chloromethyl)benzene
CID 155667771
1-(4-methylpentoxy)naphthalene
CID 83168126
1-[2-(4-methylpentoxy)phenyl]ethanol
CID 112684876
1-(chloromethyl)-2-[1-[2-(chloromethyl)phenoxy]ethoxy]benzene
CID 141264907
2-chloro-3-(4-methylpentoxy)pyridine
CID 83157028

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-2-(4-methylpentoxy)benzene?
The IUPAC name of 1-(chloromethyl)-2-(4-methylpentoxy)benzene (CID 29004036) is 1-(chloromethyl)-2-(4-methylpentoxy)benzene.
What is the SMILES notation for 1-(chloromethyl)-2-(4-methylpentoxy)benzene?
The canonical SMILES for 1-(chloromethyl)-2-(4-methylpentoxy)benzene is CC(C)CCCOc1ccccc1CCl.
What is the InChIKey of 1-(chloromethyl)-2-(4-methylpentoxy)benzene?
The InChIKey is NPRVWDYVXXMIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO/c1-11(2)6-5-9-15-13-8-4-3-7-12(13)10-14/h3-4,7-8,11H,5-6,9-10H2,1-2H3.
What are the key properties of 1-(chloromethyl)-2-(4-methylpentoxy)benzene?
1-(chloromethyl)-2-(4-methylpentoxy)benzene has a molecular weight of 226.75 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-2-(4-methylpentoxy)benzene is sourced from PubChem (CID 29004036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).