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

C13H19ClO — CID 59453588

IUPAC2-chloro-4-(3,3-dimethylbutyl)-1-methoxybenzene
SMILESCOc1ccc(CCC(C)(C)C)cc1Cl
InChIInChI=1S/C13H19ClO/c1-13(2,3)8-7-10-5-6-12(15-4)11(14)9-10/h5-6,9H,7-8H2,1-4H3
InChIKeyPLBGFYXIACUPEJ-UHFFFAOYSA-N
MW226.75 g/mol
LogP4.33
Rot. Bonds3

About 2-chloro-4-(3,3-dimethylbutyl)-1-methoxybenzene

2-chloro-4-(3,3-dimethylbutyl)-1-methoxybenzene (PubChem CID 59453588) has the molecular formula C13H19ClO and a molecular weight of 226.75 g/mol. Its IUPAC name is 2-chloro-4-(3,3-dimethylbutyl)-1-methoxybenzene.

Molecular Properties

Compound Name2-chloro-4-(3,3-dimethylbutyl)-1-methoxybenzene
PubChem CID59453588
Molecular FormulaC13H19ClO
Molecular Weight226.75 g/mol
Exact Mass226.11
IUPAC Name2-chloro-4-(3,3-dimethylbutyl)-1-methoxybenzene
SMILESCOc1ccc(CCC(C)(C)C)cc1Cl
InChIInChI=1S/C13H19ClO/c1-13(2,3)8-7-10-5-6-12(15-4)11(14)9-10/h5-6,9H,7-8H2,1-4H3
InChIKeyPLBGFYXIACUPEJ-UHFFFAOYSA-N
XLogP4.33
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 ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-chloro-4-(3-chloropropyl)-1-methoxybenzene
CID 83800842
4-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-2,2-dimethylbutan-1-amine
CID 65309053
2-N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-methylpropane-1,2-diamine
CID 115132118
4-(3-chloro-4-methoxyphenyl)butanal
CID 96658047
2-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropanedinitrile
CID 82129305
2-[2-(3-chloro-4-methoxyphenyl)ethylsulfanyl]ethanamine
CID 94769585
5-(3-chloro-4-methoxyphenyl)pentane-2,3-diol
CID 83928573
N-[(3-chloro-4-methoxyphenyl)methyl]-4-methoxy-2,2-dimethylbutan-1-amine
CID 104625168
4-(3,4-dimethoxyphenyl)-2-methylbutan-2-amine
CID 91666775
2-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylpropanenitrile
CID 115129256
4-(3-chloro-4-methoxyphenyl)butanethioamide
CID 83928516
N'-[2-(3-chloro-4-methoxyphenyl)ethyl]propane-1,3-diamine
CID 115197303

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3,3-dimethylbutyl)-1-methoxybenzene?
The IUPAC name of 2-chloro-4-(3,3-dimethylbutyl)-1-methoxybenzene (CID 59453588) is 2-chloro-4-(3,3-dimethylbutyl)-1-methoxybenzene.
What is the SMILES notation for 2-chloro-4-(3,3-dimethylbutyl)-1-methoxybenzene?
The canonical SMILES for 2-chloro-4-(3,3-dimethylbutyl)-1-methoxybenzene is COc1ccc(CCC(C)(C)C)cc1Cl.
What is the InChIKey of 2-chloro-4-(3,3-dimethylbutyl)-1-methoxybenzene?
The InChIKey is PLBGFYXIACUPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO/c1-13(2,3)8-7-10-5-6-12(15-4)11(14)9-10/h5-6,9H,7-8H2,1-4H3.
What are the key properties of 2-chloro-4-(3,3-dimethylbutyl)-1-methoxybenzene?
2-chloro-4-(3,3-dimethylbutyl)-1-methoxybenzene has a molecular weight of 226.75 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3,3-dimethylbutyl)-1-methoxybenzene is sourced from PubChem (CID 59453588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).