1-(1-chloro-3,3-dimethylbutyl)-4-methoxybenzene

C13H19ClO — CID 63429185

IUPAC1-(1-chloro-3,3-dimethylbutyl)-4-methoxybenzene
SMILESCOc1ccc(C(Cl)CC(C)(C)C)cc1
InChIInChI=1S/C13H19ClO/c1-13(2,3)9-12(14)10-5-7-11(15-4)8-6-10/h5-8,12H,9H2,1-4H3
InChIKeyQWFYEPCCIUGMSQ-UHFFFAOYSA-N
MW226.75 g/mol
LogP4.41
Rot. Bonds3

About 1-(1-chloro-3,3-dimethylbutyl)-4-methoxybenzene

1-(1-chloro-3,3-dimethylbutyl)-4-methoxybenzene (PubChem CID 63429185) has the molecular formula C13H19ClO and a molecular weight of 226.75 g/mol. Its IUPAC name is 1-(1-chloro-3,3-dimethylbutyl)-4-methoxybenzene.

Molecular Properties

Compound Name1-(1-chloro-3,3-dimethylbutyl)-4-methoxybenzene
PubChem CID63429185
Molecular FormulaC13H19ClO
Molecular Weight226.75 g/mol
Exact Mass226.11
IUPAC Name1-(1-chloro-3,3-dimethylbutyl)-4-methoxybenzene
SMILESCOc1ccc(C(Cl)CC(C)(C)C)cc1
InChIInChI=1S/C13H19ClO/c1-13(2,3)9-12(14)10-5-7-11(15-4)8-6-10/h5-8,12H,9H2,1-4H3
InChIKeyQWFYEPCCIUGMSQ-UHFFFAOYSA-N
XLogP4.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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-[(1S,4R)-1,4-dichloro-4-(4-methoxyphenyl)butyl]-4-methoxybenzene
CID 125465408
1-methoxy-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 67966968
1-(4-methoxyphenyl)-N,N,3,3-tetramethylbutan-1-amine
CID 58442303
1-(1-chloro-2,2-dimethylbutyl)-4-methoxybenzene
CID 63428940
4-(1-chloro-3,3-dimethylbutyl)-1,2-dimethylbenzene
CID 63430869
1-[chloro(methoxy)methyl]-4-methoxybenzene
CID 15657443
chloro-(4-methoxyphenyl)methanol
CID 130923369
2,2-dimethylpropyl-tris(4-methoxyphenyl)phosphanium
CID 23419504
4-[1-chloro-2-(4-methoxyphenyl)ethyl]pyridine
CID 63016470
3-methoxy-1-(4-methoxyphenyl)-3-methylbutan-1-ol
CID 103027413
2-[2-chloro-2-(4-methoxyphenyl)ethyl]-1H-imidazole
CID 61086262
1-(1-chloro-2-methylpropyl)-4-methoxybenzene
CID 61081165

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloro-3,3-dimethylbutyl)-4-methoxybenzene?
The IUPAC name of 1-(1-chloro-3,3-dimethylbutyl)-4-methoxybenzene (CID 63429185) is 1-(1-chloro-3,3-dimethylbutyl)-4-methoxybenzene.
What is the SMILES notation for 1-(1-chloro-3,3-dimethylbutyl)-4-methoxybenzene?
The canonical SMILES for 1-(1-chloro-3,3-dimethylbutyl)-4-methoxybenzene is COc1ccc(C(Cl)CC(C)(C)C)cc1.
What is the InChIKey of 1-(1-chloro-3,3-dimethylbutyl)-4-methoxybenzene?
The InChIKey is QWFYEPCCIUGMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO/c1-13(2,3)9-12(14)10-5-7-11(15-4)8-6-10/h5-8,12H,9H2,1-4H3.
What are the key properties of 1-(1-chloro-3,3-dimethylbutyl)-4-methoxybenzene?
1-(1-chloro-3,3-dimethylbutyl)-4-methoxybenzene has a molecular weight of 226.75 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloro-3,3-dimethylbutyl)-4-methoxybenzene is sourced from PubChem (CID 63429185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).