1-(3-chloro-2-methylpentyl)-4-ethylbenzene

C14H21Cl — CID 63560501

IUPAC1-(3-chloro-2-methylpentyl)-4-ethylbenzene
SMILESCCc1ccc(CC(C)C(Cl)CC)cc1
InChIInChI=1S/C14H21Cl/c1-4-12-6-8-13(9-7-12)10-11(3)14(15)5-2/h6-9,11,14H,4-5,10H2,1-3H3
InChIKeyGOMXGMGMRGPODC-UHFFFAOYSA-N
MW224.78 g/mol
LogP4.45
Rot. Bonds5

About 1-(3-chloro-2-methylpentyl)-4-ethylbenzene

1-(3-chloro-2-methylpentyl)-4-ethylbenzene (PubChem CID 63560501) has the molecular formula C14H21Cl and a molecular weight of 224.78 g/mol. Its IUPAC name is 1-(3-chloro-2-methylpentyl)-4-ethylbenzene.

Molecular Properties

Compound Name1-(3-chloro-2-methylpentyl)-4-ethylbenzene
PubChem CID63560501
Molecular FormulaC14H21Cl
Molecular Weight224.78 g/mol
Exact Mass224.13
IUPAC Name1-(3-chloro-2-methylpentyl)-4-ethylbenzene
SMILESCCc1ccc(CC(C)C(Cl)CC)cc1
InChIInChI=1S/C14H21Cl/c1-4-12-6-8-13(9-7-12)10-11(3)14(15)5-2/h6-9,11,14H,4-5,10H2,1-3H3
InChIKeyGOMXGMGMRGPODC-UHFFFAOYSA-N
XLogP4.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.78
LogP ≤ 54.45
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-chloro-2-methylpentyl)-4-iodobenzene
CID 65477351
1-(3-chloro-2-methylpentyl)-4-fluorobenzene
CID 63559740
1,2-dichloro-4-(3-chloro-2-methylpentyl)benzene
CID 63559736
4-(3-chloro-2-methylpentyl)-1,2-dimethoxybenzene
CID 79307803
1-ethyl-4-(2-methylpropyl)benzene;methane;propane
CID 154659572
2-(3-chloro-2-methylpentyl)-1,4-difluorobenzene
CID 63559937
1-(2,3-dimethylpentyl)-4-methylbenzene
CID 91405313
1-(4-ethylphenyl)butane-2-thiol
CID 123204908
(1R)-1-(4-ethylphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171211240
1-(1-chloro-2-methylpentyl)-4-ethylbenzene
CID 63431673
1,4-diethylbenzene;ethane
CID 91207141
alumane;1,4-diethylbenzene
CID 174296012

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylpentyl)-4-ethylbenzene?
The IUPAC name of 1-(3-chloro-2-methylpentyl)-4-ethylbenzene (CID 63560501) is 1-(3-chloro-2-methylpentyl)-4-ethylbenzene.
What is the SMILES notation for 1-(3-chloro-2-methylpentyl)-4-ethylbenzene?
The canonical SMILES for 1-(3-chloro-2-methylpentyl)-4-ethylbenzene is CCc1ccc(CC(C)C(Cl)CC)cc1.
What is the InChIKey of 1-(3-chloro-2-methylpentyl)-4-ethylbenzene?
The InChIKey is GOMXGMGMRGPODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl/c1-4-12-6-8-13(9-7-12)10-11(3)14(15)5-2/h6-9,11,14H,4-5,10H2,1-3H3.
What are the key properties of 1-(3-chloro-2-methylpentyl)-4-ethylbenzene?
1-(3-chloro-2-methylpentyl)-4-ethylbenzene has a molecular weight of 224.78 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylpentyl)-4-ethylbenzene is sourced from PubChem (CID 63560501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).