1-(1-chloro-2,2-dimethylbutyl)-4-methoxybenzene

C13H19ClO — CID 63428940

IUPAC1-(1-chloro-2,2-dimethylbutyl)-4-methoxybenzene
SMILESCCC(C)(C)C(Cl)c1ccc(OC)cc1
InChIInChI=1S/C13H19ClO/c1-5-13(2,3)12(14)10-6-8-11(15-4)9-7-10/h6-9,12H,5H2,1-4H3
InChIKeyDTHZJONKXGIKHA-UHFFFAOYSA-N
MW226.75 g/mol
LogP4.41
Rot. Bonds4

About 1-(1-chloro-2,2-dimethylbutyl)-4-methoxybenzene

1-(1-chloro-2,2-dimethylbutyl)-4-methoxybenzene (PubChem CID 63428940) has the molecular formula C13H19ClO and a molecular weight of 226.75 g/mol. Its IUPAC name is 1-(1-chloro-2,2-dimethylbutyl)-4-methoxybenzene.

Molecular Properties

Compound Name1-(1-chloro-2,2-dimethylbutyl)-4-methoxybenzene
PubChem CID63428940
Molecular FormulaC13H19ClO
Molecular Weight226.75 g/mol
Exact Mass226.11
IUPAC Name1-(1-chloro-2,2-dimethylbutyl)-4-methoxybenzene
SMILESCCC(C)(C)C(Cl)c1ccc(OC)cc1
InChIInChI=1S/C13H19ClO/c1-5-13(2,3)12(14)10-6-8-11(15-4)9-7-10/h6-9,12H,5H2,1-4H3
InChIKeyDTHZJONKXGIKHA-UHFFFAOYSA-N
XLogP4.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 54.41
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

1-(3,3-dimethylpentan-2-yl)-4-methoxybenzene
CID 173309676
1-(1-chloro-3,3-dimethylbutyl)-4-methoxybenzene
CID 63429185
1-(1-chloro-2,2-dimethylpropyl)-4-ethoxybenzene
CID 63429151
1-tert-butyl-4-[(1S)-1-(4-methoxyphenyl)propyl]benzene
CID 137362247
1-[(1S,4R)-1,4-dichloro-4-(4-methoxyphenyl)butyl]-4-methoxybenzene
CID 125465408
1-(2-bromo-3,3-dimethylpentyl)-4-methoxybenzene
CID 63543807
[(1R)-1-(4-methoxyphenyl)propyl]azanium
CID 2496559
2-(4-methoxyphenyl)butan-2-ol
CID 10307904
1-[chloro(methoxy)methyl]-4-methoxybenzene
CID 15657443
chloro-(4-methoxyphenyl)methanol
CID 130923369
1-(2,2-dimethylbutoxy)-4-methoxybenzene
CID 70980088
N-[1-(4-methoxyphenyl)propyl]-2-methylbutan-2-amine
CID 43824465

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloro-2,2-dimethylbutyl)-4-methoxybenzene?
The IUPAC name of 1-(1-chloro-2,2-dimethylbutyl)-4-methoxybenzene (CID 63428940) is 1-(1-chloro-2,2-dimethylbutyl)-4-methoxybenzene.
What is the SMILES notation for 1-(1-chloro-2,2-dimethylbutyl)-4-methoxybenzene?
The canonical SMILES for 1-(1-chloro-2,2-dimethylbutyl)-4-methoxybenzene is CCC(C)(C)C(Cl)c1ccc(OC)cc1.
What is the InChIKey of 1-(1-chloro-2,2-dimethylbutyl)-4-methoxybenzene?
The InChIKey is DTHZJONKXGIKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO/c1-5-13(2,3)12(14)10-6-8-11(15-4)9-7-10/h6-9,12H,5H2,1-4H3.
What are the key properties of 1-(1-chloro-2,2-dimethylbutyl)-4-methoxybenzene?
1-(1-chloro-2,2-dimethylbutyl)-4-methoxybenzene has a molecular weight of 226.75 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloro-2,2-dimethylbutyl)-4-methoxybenzene is sourced from PubChem (CID 63428940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).