(4-chloro-4-methoxybutyl)benzene

C11H15ClO — CID 15657447

IUPAC(4-chloro-4-methoxybutyl)benzene
SMILESCOC(Cl)CCCc1ccccc1
InChIInChI=1S/C11H15ClO/c1-13-11(12)9-5-8-10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3
InChIKeyYAZPIPACIGBMLG-UHFFFAOYSA-N
MW198.69 g/mol
LogP3.22
Rot. Bonds5

About (4-chloro-4-methoxybutyl)benzene

(4-chloro-4-methoxybutyl)benzene (PubChem CID 15657447) has the molecular formula C11H15ClO and a molecular weight of 198.69 g/mol. Its IUPAC name is (4-chloro-4-methoxybutyl)benzene.

Molecular Properties

Compound Name(4-chloro-4-methoxybutyl)benzene
PubChem CID15657447
Molecular FormulaC11H15ClO
Molecular Weight198.69 g/mol
Exact Mass198.08
IUPAC Name(4-chloro-4-methoxybutyl)benzene
SMILESCOC(Cl)CCCc1ccccc1
InChIInChI=1S/C11H15ClO/c1-13-11(12)9-5-8-10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3
InChIKeyYAZPIPACIGBMLG-UHFFFAOYSA-N
XLogP3.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.69
LogP ≤ 53.22
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

4-phenylbutylbenzene
CID 141301927
[(2R)-5-phenylpentan-2-yl]benzene
CID 143889057
1,1-dichloroethane;pentylbenzene
CID 158559289
2-methoxy-2-methyl-6-phenylhexan-3-ol
CID 79197404
2-methoxy-2-methyl-6-phenylhexan-3-amine
CID 79197663
1-(2,6-dimethoxyphenyl)-4-phenylbutan-1-ol
CID 115791096
(5-methoxy-6-methyl-1-phenylheptan-4-yl)hydrazine
CID 105271935
methyl (2R)-2-amino-5-phenylpentanoate;hydrochloride
CID 137346959
1-dimethoxysilyl-5-phenylpentan-2-amine
CID 174935526
1-methoxy-N-methyl-6-phenylhexan-3-amine
CID 62605190
(1-acetyloxy-4-phenylbutyl) acetate
CID 15889700
N,N-dimethyl-5-phenylpentan-2-amine
CID 12951765

Frequently Asked Questions

What is the IUPAC name of (4-chloro-4-methoxybutyl)benzene?
The IUPAC name of (4-chloro-4-methoxybutyl)benzene (CID 15657447) is (4-chloro-4-methoxybutyl)benzene.
What is the SMILES notation for (4-chloro-4-methoxybutyl)benzene?
The canonical SMILES for (4-chloro-4-methoxybutyl)benzene is COC(Cl)CCCc1ccccc1.
What is the InChIKey of (4-chloro-4-methoxybutyl)benzene?
The InChIKey is YAZPIPACIGBMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO/c1-13-11(12)9-5-8-10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3.
What are the key properties of (4-chloro-4-methoxybutyl)benzene?
(4-chloro-4-methoxybutyl)benzene has a molecular weight of 198.69 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-4-methoxybutyl)benzene is sourced from PubChem (CID 15657447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).