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

C14H21Cl — CID 63430059

IUPAC1-(1-chloro-3,3-dimethylbutyl)-2,4-dimethylbenzene
SMILESCc1ccc(C(Cl)CC(C)(C)C)c(C)c1
InChIInChI=1S/C14H21Cl/c1-10-6-7-12(11(2)8-10)13(15)9-14(3,4)5/h6-8,13H,9H2,1-5H3
InChIKeyOLWNSCXNRNVJBQ-UHFFFAOYSA-N
MW224.77 g/mol
LogP5.02
Rot. Bonds2

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

1-(1-chloro-3,3-dimethylbutyl)-2,4-dimethylbenzene (PubChem CID 63430059) has the molecular formula C14H21Cl and a molecular weight of 224.77 g/mol. Its IUPAC name is 1-(1-chloro-3,3-dimethylbutyl)-2,4-dimethylbenzene.

Molecular Properties

Compound Name1-(1-chloro-3,3-dimethylbutyl)-2,4-dimethylbenzene
PubChem CID63430059
Molecular FormulaC14H21Cl
Molecular Weight224.77 g/mol
Exact Mass224.13
IUPAC Name1-(1-chloro-3,3-dimethylbutyl)-2,4-dimethylbenzene
SMILESCc1ccc(C(Cl)CC(C)(C)C)c(C)c1
InChIInChI=1S/C14H21Cl/c1-10-6-7-12(11(2)8-10)13(15)9-14(3,4)5/h6-8,13H,9H2,1-5H3
InChIKeyOLWNSCXNRNVJBQ-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'}

Analyze 1-(1-chloro-3,3-dimethylbutyl)-2,4-dimethylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,4-dimethylphenyl)-3,3-dimethylbutan-1-ol
CID 61100605
1-[1-chloro-2-(2,5-dimethylphenyl)ethyl]-2,4-dimethylbenzene
CID 63430271
1-(1-chloropentyl)-2,4-dimethylbenzene
CID 63430265
1-(2,4-dimethylphenyl)-3,5,5-trimethylhexan-1-amine
CID 43138783
2-[2-chloro-2-(2,4-dimethylphenyl)ethyl]-3-methylpyridine
CID 66460202
1-(1-chloro-2-cyclopentylethyl)-2,4-dimethylbenzene
CID 63429933
2-chloro-1-(4,4-dimethylpentan-2-yl)-4-methylbenzene
CID 58051292
4-(1-chloro-3,3-dimethylbutyl)-1,2-dimethylbenzene
CID 63430869
1-(2,4-dimethylphenyl)-2,2-dimethylpropan-1-ol
CID 15732089
1-[chloro-(4-methylphenyl)methyl]-2,4-dimethylbenzene
CID 63428656
(1S)-1-(2,4-dimethylphenyl)-2,2-dimethylpropan-1-amine
CID 28500813
1-[2-(3-bromophenyl)-1-chloroethyl]-2,4-dimethylbenzene
CID 63430097

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloro-3,3-dimethylbutyl)-2,4-dimethylbenzene?
The IUPAC name of 1-(1-chloro-3,3-dimethylbutyl)-2,4-dimethylbenzene (CID 63430059) is 1-(1-chloro-3,3-dimethylbutyl)-2,4-dimethylbenzene.
What is the SMILES notation for 1-(1-chloro-3,3-dimethylbutyl)-2,4-dimethylbenzene?
The canonical SMILES for 1-(1-chloro-3,3-dimethylbutyl)-2,4-dimethylbenzene is Cc1ccc(C(Cl)CC(C)(C)C)c(C)c1.
What is the InChIKey of 1-(1-chloro-3,3-dimethylbutyl)-2,4-dimethylbenzene?
The InChIKey is OLWNSCXNRNVJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl/c1-10-6-7-12(11(2)8-10)13(15)9-14(3,4)5/h6-8,13H,9H2,1-5H3.
What are the key properties of 1-(1-chloro-3,3-dimethylbutyl)-2,4-dimethylbenzene?
1-(1-chloro-3,3-dimethylbutyl)-2,4-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 1-(1-chloro-3,3-dimethylbutyl)-2,4-dimethylbenzene is sourced from PubChem (CID 63430059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).