1-(chloromethyl)-4-pentan-3-yloxybenzene

C12H17ClO — CID 54051515

IUPAC1-(chloromethyl)-4-pentan-3-yloxybenzene
SMILESCCC(CC)Oc1ccc(CCl)cc1
InChIInChI=1S/C12H17ClO/c1-3-11(4-2)14-12-7-5-10(9-13)6-8-12/h5-8,11H,3-4,9H2,1-2H3
InChIKeyLTEQXRXFKFJQOX-UHFFFAOYSA-N
MW212.72 g/mol
LogP3.99
Rot. Bonds5

About 1-(chloromethyl)-4-pentan-3-yloxybenzene

1-(chloromethyl)-4-pentan-3-yloxybenzene (PubChem CID 54051515) has the molecular formula C12H17ClO and a molecular weight of 212.72 g/mol. Its IUPAC name is 1-(chloromethyl)-4-pentan-3-yloxybenzene.

Molecular Properties

Compound Name1-(chloromethyl)-4-pentan-3-yloxybenzene
PubChem CID54051515
Molecular FormulaC12H17ClO
Molecular Weight212.72 g/mol
Exact Mass212.10
IUPAC Name1-(chloromethyl)-4-pentan-3-yloxybenzene
SMILESCCC(CC)Oc1ccc(CCl)cc1
InChIInChI=1S/C12H17ClO/c1-3-11(4-2)14-12-7-5-10(9-13)6-8-12/h5-8,11H,3-4,9H2,1-2H3
InChIKeyLTEQXRXFKFJQOX-UHFFFAOYSA-N
XLogP3.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.72
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

O-(4-pentan-3-yloxyphenyl)hydroxylamine
CID 163751792
1-(chloromethyl)-4-(2-ethylbutoxy)benzene
CID 82928128
1-[4-(chloromethyl)phenoxy]ethyl hypochlorite
CID 141305174
1-chloro-4-(1-chlorobutan-2-yloxy)benzene
CID 70462784
1-butoxy-4-pentan-3-yloxybenzene
CID 90865394
(4-pentan-3-yloxyphenyl)boronic acid
CID 58007662
1-(chloromethyl)-4-[2-(4-methylphenoxy)propyl]benzene
CID 67328041
1-(2-bromoethoxy)-4-pentan-3-yloxybenzene
CID 15239123
1,3-di(pentan-3-yloxy)benzene
CID 91386050
[4-(4-pentan-3-yloxyphenyl)phenyl]boronic acid
CID 46739069
1-(2-butoxyethoxy)-4-(chloromethyl)benzene
CID 29003978
2-(chloromethyl)-4-fluoro-1-pentan-3-yloxybenzene
CID 107698824

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4-pentan-3-yloxybenzene?
The IUPAC name of 1-(chloromethyl)-4-pentan-3-yloxybenzene (CID 54051515) is 1-(chloromethyl)-4-pentan-3-yloxybenzene.
What is the SMILES notation for 1-(chloromethyl)-4-pentan-3-yloxybenzene?
The canonical SMILES for 1-(chloromethyl)-4-pentan-3-yloxybenzene is CCC(CC)Oc1ccc(CCl)cc1.
What is the InChIKey of 1-(chloromethyl)-4-pentan-3-yloxybenzene?
The InChIKey is LTEQXRXFKFJQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO/c1-3-11(4-2)14-12-7-5-10(9-13)6-8-12/h5-8,11H,3-4,9H2,1-2H3.
What are the key properties of 1-(chloromethyl)-4-pentan-3-yloxybenzene?
1-(chloromethyl)-4-pentan-3-yloxybenzene has a molecular weight of 212.72 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-pentan-3-yloxybenzene is sourced from PubChem (CID 54051515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).