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

C14H21Cl — CID 63430869

IUPAC4-(1-chloro-3,3-dimethylbutyl)-1,2-dimethylbenzene
SMILESCc1ccc(C(Cl)CC(C)(C)C)cc1C
InChIInChI=1S/C14H21Cl/c1-10-6-7-12(8-11(10)2)13(15)9-14(3,4)5/h6-8,13H,9H2,1-5H3
InChIKeyITXIWCZEWVZUHA-UHFFFAOYSA-N
MW224.77 g/mol
LogP5.02
Rot. Bonds2

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

4-(1-chloro-3,3-dimethylbutyl)-1,2-dimethylbenzene (PubChem CID 63430869) has the molecular formula C14H21Cl and a molecular weight of 224.77 g/mol. Its IUPAC name is 4-(1-chloro-3,3-dimethylbutyl)-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-(1-chloro-3,3-dimethylbutyl)-1,2-dimethylbenzene
PubChem CID63430869
Molecular FormulaC14H21Cl
Molecular Weight224.77 g/mol
Exact Mass224.13
IUPAC Name4-(1-chloro-3,3-dimethylbutyl)-1,2-dimethylbenzene
SMILESCc1ccc(C(Cl)CC(C)(C)C)cc1C
InChIInChI=1S/C14H21Cl/c1-10-6-7-12(8-11(10)2)13(15)9-14(3,4)5/h6-8,13H,9H2,1-5H3
InChIKeyITXIWCZEWVZUHA-UHFFFAOYSA-N
XLogP5.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500224.77
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethylphenyl)-N-ethyl-3,3-dimethylbutan-1-amine
CID 43487984
1-(1-chloro-3,3-dimethylbutyl)-4-methoxybenzene
CID 63429185
4-[2-chloro-2-(3,4-dimethylphenyl)ethyl]morpholine
CID 82214335
1-(1-chloro-3,3-dimethylbutyl)-2,4-dimethylbenzene
CID 63430059
4-(1-chloro-2-methylpropyl)-1,2-dimethylbenzene
CID 63427495
4-[1-chloro-2-(4-methoxyphenyl)ethyl]-1,2-dimethylbenzene
CID 63427622
4-(1-chloro-2-methyl-2-phenylpropyl)-1,2-dimethylbenzene
CID 63427409
[1-(3,4-dimethylphenyl)-2,2-dimethylpropyl]azanium
CID 59124075
5-(1-chloro-3,3-dimethylbutyl)-3,3-dimethyl-2H-1-benzofuran
CID 107294244
N-[1-(3,4-dimethylphenyl)ethyl]-2,4,4-trimethylpentan-2-amine
CID 43731155
1-(3,4-dimethylphenyl)-1-N,1-N,3-trimethylbutane-1,3-diamine
CID 116905016
4-[chloro-(4-iodophenyl)methyl]-1,2-dimethylbenzene
CID 63427367

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloro-3,3-dimethylbutyl)-1,2-dimethylbenzene?
The IUPAC name of 4-(1-chloro-3,3-dimethylbutyl)-1,2-dimethylbenzene (CID 63430869) is 4-(1-chloro-3,3-dimethylbutyl)-1,2-dimethylbenzene.
What is the SMILES notation for 4-(1-chloro-3,3-dimethylbutyl)-1,2-dimethylbenzene?
The canonical SMILES for 4-(1-chloro-3,3-dimethylbutyl)-1,2-dimethylbenzene is Cc1ccc(C(Cl)CC(C)(C)C)cc1C.
What is the InChIKey of 4-(1-chloro-3,3-dimethylbutyl)-1,2-dimethylbenzene?
The InChIKey is ITXIWCZEWVZUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl/c1-10-6-7-12(8-11(10)2)13(15)9-14(3,4)5/h6-8,13H,9H2,1-5H3.
What are the key properties of 4-(1-chloro-3,3-dimethylbutyl)-1,2-dimethylbenzene?
4-(1-chloro-3,3-dimethylbutyl)-1,2-dimethylbenzene has a molecular weight of 224.77 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloro-3,3-dimethylbutyl)-1,2-dimethylbenzene is sourced from PubChem (CID 63430869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).