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

C14H21Cl — CID 64509110

IUPAC1-(3-chloro-4-methylpentyl)-2,4-dimethylbenzene
SMILESCc1ccc(CCC(Cl)C(C)C)c(C)c1
InChIInChI=1S/C14H21Cl/c1-10(2)14(15)8-7-13-6-5-11(3)9-12(13)4/h5-6,9-10,14H,7-8H2,1-4H3
InChIKeyJNNCXUQFTNXKPG-UHFFFAOYSA-N
MW224.78 g/mol
LogP4.50
Rot. Bonds4

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

1-(3-chloro-4-methylpentyl)-2,4-dimethylbenzene (PubChem CID 64509110) has the molecular formula C14H21Cl and a molecular weight of 224.78 g/mol. Its IUPAC name is 1-(3-chloro-4-methylpentyl)-2,4-dimethylbenzene.

Molecular Properties

Compound Name1-(3-chloro-4-methylpentyl)-2,4-dimethylbenzene
PubChem CID64509110
Molecular FormulaC14H21Cl
Molecular Weight224.78 g/mol
Exact Mass224.13
IUPAC Name1-(3-chloro-4-methylpentyl)-2,4-dimethylbenzene
SMILESCc1ccc(CCC(Cl)C(C)C)c(C)c1
InChIInChI=1S/C14H21Cl/c1-10(2)14(15)8-7-13-6-5-11(3)9-12(13)4/h5-6,9-10,14H,7-8H2,1-4H3
InChIKeyJNNCXUQFTNXKPG-UHFFFAOYSA-N
XLogP4.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.78
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(3-chloro-4-methylpentyl)-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-(3-chloro-4,4-dimethylpentyl)-2,4-dimethylbenzene
CID 64508226
(2R)-4-(2,4-dimethylphenyl)butan-2-amine
CID 95375920
6-(2,4-dimethylphenyl)-2-methylhexan-3-amine
CID 83927989
4-(3-chloro-4-methylpentyl)-1,2-dimethylbenzene
CID 63461673
2-N-[(2,4-dimethylphenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 54953665
6-(2,4-dimethylphenyl)-2-methylhexan-3-one
CID 83928031
2-(3-chloro-4,4-dimethylpentyl)-1,4-dimethylbenzene
CID 63460011
2-chloro-N-[(2,4-dimethylphenyl)methyl]-N-methylpropanamide
CID 43346987
1-(2,4-dimethylphenyl)propan-2-amine
CID 541870
1-N-[2-(2,4-dimethylphenyl)ethyl]-1-N-methylpropane-1,2-diamine
CID 115196905
2-[2-(2,4-dimethylphenyl)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111075828
1-(2-chloro-4-methylphenyl)-4-methylpentan-3-amine
CID 106864879

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylpentyl)-2,4-dimethylbenzene?
The IUPAC name of 1-(3-chloro-4-methylpentyl)-2,4-dimethylbenzene (CID 64509110) is 1-(3-chloro-4-methylpentyl)-2,4-dimethylbenzene.
What is the SMILES notation for 1-(3-chloro-4-methylpentyl)-2,4-dimethylbenzene?
The canonical SMILES for 1-(3-chloro-4-methylpentyl)-2,4-dimethylbenzene is Cc1ccc(CCC(Cl)C(C)C)c(C)c1.
What is the InChIKey of 1-(3-chloro-4-methylpentyl)-2,4-dimethylbenzene?
The InChIKey is JNNCXUQFTNXKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl/c1-10(2)14(15)8-7-13-6-5-11(3)9-12(13)4/h5-6,9-10,14H,7-8H2,1-4H3.
What are the key properties of 1-(3-chloro-4-methylpentyl)-2,4-dimethylbenzene?
1-(3-chloro-4-methylpentyl)-2,4-dimethylbenzene has a molecular weight of 224.78 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylpentyl)-2,4-dimethylbenzene is sourced from PubChem (CID 64509110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).