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

C15H23Cl — CID 64508226

IUPAC1-(3-chloro-4,4-dimethylpentyl)-2,4-dimethylbenzene
SMILESCc1ccc(CCC(Cl)C(C)(C)C)c(C)c1
InChIInChI=1S/C15H23Cl/c1-11-6-7-13(12(2)10-11)8-9-14(16)15(3,4)5/h6-7,10,14H,8-9H2,1-5H3
InChIKeyMDZLLSZHQMXAEG-UHFFFAOYSA-N
MW238.80 g/mol
LogP4.89
Rot. Bonds3

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

1-(3-chloro-4,4-dimethylpentyl)-2,4-dimethylbenzene (PubChem CID 64508226) has the molecular formula C15H23Cl and a molecular weight of 238.80 g/mol. Its IUPAC name is 1-(3-chloro-4,4-dimethylpentyl)-2,4-dimethylbenzene.

Molecular Properties

Compound Name1-(3-chloro-4,4-dimethylpentyl)-2,4-dimethylbenzene
PubChem CID64508226
Molecular FormulaC15H23Cl
Molecular Weight238.80 g/mol
Exact Mass238.15
IUPAC Name1-(3-chloro-4,4-dimethylpentyl)-2,4-dimethylbenzene
SMILESCc1ccc(CCC(Cl)C(C)(C)C)c(C)c1
InChIInChI=1S/C15H23Cl/c1-11-6-7-13(12(2)10-11)8-9-14(16)15(3,4)5/h6-7,10,14H,8-9H2,1-5H3
InChIKeyMDZLLSZHQMXAEG-UHFFFAOYSA-N
XLogP4.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.80
LogP ≤ 54.89
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

2-(3-chloro-4,4-dimethylpentyl)-1,4-dimethylbenzene
CID 63460011
1-(3-chloro-4-methylpentyl)-2,4-dimethylbenzene
CID 64509110
(2R)-4-(2,4-dimethylphenyl)butan-2-amine
CID 95375920
4-(3-chloro-4,4-dimethylpentyl)-1,2-dimethylbenzene
CID 63460377
2-chloro-1-(3-chloro-4,4-dimethylpentyl)-4-fluorobenzene
CID 63460741
6-(2,4-dimethylphenyl)-2-methylhexan-3-amine
CID 83927989
2,2-dichloro-3-(2,4-dimethylphenyl)propanenitrile
CID 116817554
N-tert-butyl-6-(2,4-dimethylphenyl)hexan-1-amine
CID 65308446
1-N-[2-(2,4-dimethylphenyl)ethyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115136246
N-[(2,4-dimethylphenyl)methyl]-2-methylpropan-2-amine
CID 16774947
2-(2,4-dimethylphenyl)-N-iodo-N-methylethanamine
CID 166117253
2-N-[2-(2,4-dimethylphenyl)ethyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115132904

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4,4-dimethylpentyl)-2,4-dimethylbenzene?
The IUPAC name of 1-(3-chloro-4,4-dimethylpentyl)-2,4-dimethylbenzene (CID 64508226) is 1-(3-chloro-4,4-dimethylpentyl)-2,4-dimethylbenzene.
What is the SMILES notation for 1-(3-chloro-4,4-dimethylpentyl)-2,4-dimethylbenzene?
The canonical SMILES for 1-(3-chloro-4,4-dimethylpentyl)-2,4-dimethylbenzene is Cc1ccc(CCC(Cl)C(C)(C)C)c(C)c1.
What is the InChIKey of 1-(3-chloro-4,4-dimethylpentyl)-2,4-dimethylbenzene?
The InChIKey is MDZLLSZHQMXAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Cl/c1-11-6-7-13(12(2)10-11)8-9-14(16)15(3,4)5/h6-7,10,14H,8-9H2,1-5H3.
What are the key properties of 1-(3-chloro-4,4-dimethylpentyl)-2,4-dimethylbenzene?
1-(3-chloro-4,4-dimethylpentyl)-2,4-dimethylbenzene has a molecular weight of 238.80 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4,4-dimethylpentyl)-2,4-dimethylbenzene is sourced from PubChem (CID 64508226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).