1-(2-chloro-4-methylpentyl)-4-methoxybenzene

C13H19ClO — CID 63017578

IUPAC1-(2-chloro-4-methylpentyl)-4-methoxybenzene
SMILESCOc1ccc(CC(Cl)CC(C)C)cc1
InChIInChI=1S/C13H19ClO/c1-10(2)8-12(14)9-11-4-6-13(15-3)7-5-11/h4-7,10,12H,8-9H2,1-3H3
InChIKeyGBNIHIDAJODMNL-UHFFFAOYSA-N
MW226.75 g/mol
LogP3.89
Rot. Bonds5

About 1-(2-chloro-4-methylpentyl)-4-methoxybenzene

1-(2-chloro-4-methylpentyl)-4-methoxybenzene (PubChem CID 63017578) has the molecular formula C13H19ClO and a molecular weight of 226.75 g/mol. Its IUPAC name is 1-(2-chloro-4-methylpentyl)-4-methoxybenzene.

Molecular Properties

Compound Name1-(2-chloro-4-methylpentyl)-4-methoxybenzene
PubChem CID63017578
Molecular FormulaC13H19ClO
Molecular Weight226.75 g/mol
Exact Mass226.11
IUPAC Name1-(2-chloro-4-methylpentyl)-4-methoxybenzene
SMILESCOc1ccc(CC(Cl)CC(C)C)cc1
InChIInChI=1S/C13H19ClO/c1-10(2)8-12(14)9-11-4-6-13(15-3)7-5-11/h4-7,10,12H,8-9H2,1-3H3
InChIKeyGBNIHIDAJODMNL-UHFFFAOYSA-N
XLogP3.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[chloro-(4-methoxyphenyl)methyl]-4-(2-methylpropyl)benzene
CID 63431171
1-(4-methoxyphenyl)-N,4-dimethylpentan-2-amine
CID 61065170
1-(2-chloro-3-dichlorophosphorylpropyl)-4-methoxybenzene
CID 12654708
1-(2-chlorooctyl)-4-methoxybenzene
CID 114753869
1-(4-methoxyphenyl)propane-2-thiol
CID 63272833
1-methoxy-4-[(2R)-2-methoxypropyl]benzene
CID 138984863
2-chloro-5-(2-methylpropyl)pyridine;1-methoxy-4-(2-methylpropyl)benzene
CID 161342244
N-(2-chloro-4-methylpentyl)-3-(4-methoxyphenyl)propanamide
CID 107157225
CID 175604529
CID 175604529
N-(2-chloro-4-methylpentyl)-4-methoxybenzamide
CID 107157339
(2S)-1-chloro-3-(4-methoxyphenyl)propan-2-amine
CID 89360253
1-methoxy-4-[2-(3-methylbutoxy)propyl]benzene
CID 86103111

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylpentyl)-4-methoxybenzene?
The IUPAC name of 1-(2-chloro-4-methylpentyl)-4-methoxybenzene (CID 63017578) is 1-(2-chloro-4-methylpentyl)-4-methoxybenzene.
What is the SMILES notation for 1-(2-chloro-4-methylpentyl)-4-methoxybenzene?
The canonical SMILES for 1-(2-chloro-4-methylpentyl)-4-methoxybenzene is COc1ccc(CC(Cl)CC(C)C)cc1.
What is the InChIKey of 1-(2-chloro-4-methylpentyl)-4-methoxybenzene?
The InChIKey is GBNIHIDAJODMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO/c1-10(2)8-12(14)9-11-4-6-13(15-3)7-5-11/h4-7,10,12H,8-9H2,1-3H3.
What are the key properties of 1-(2-chloro-4-methylpentyl)-4-methoxybenzene?
1-(2-chloro-4-methylpentyl)-4-methoxybenzene has a molecular weight of 226.75 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylpentyl)-4-methoxybenzene is sourced from PubChem (CID 63017578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).