1-(3-chloropentyl)-4-methoxy-2-methylbenzene

C13H19ClO — CID 65316392

IUPAC1-(3-chloropentyl)-4-methoxy-2-methylbenzene
SMILESCCC(Cl)CCc1ccc(OC)cc1C
InChIInChI=1S/C13H19ClO/c1-4-12(14)7-5-11-6-8-13(15-3)9-10(11)2/h6,8-9,12H,4-5,7H2,1-3H3
InChIKeyXFPSGMSTWDJGGL-UHFFFAOYSA-N
MW226.75 g/mol
LogP3.95
Rot. Bonds5

About 1-(3-chloropentyl)-4-methoxy-2-methylbenzene

1-(3-chloropentyl)-4-methoxy-2-methylbenzene (PubChem CID 65316392) has the molecular formula C13H19ClO and a molecular weight of 226.75 g/mol. Its IUPAC name is 1-(3-chloropentyl)-4-methoxy-2-methylbenzene.

Molecular Properties

Compound Name1-(3-chloropentyl)-4-methoxy-2-methylbenzene
PubChem CID65316392
Molecular FormulaC13H19ClO
Molecular Weight226.75 g/mol
Exact Mass226.11
IUPAC Name1-(3-chloropentyl)-4-methoxy-2-methylbenzene
SMILESCCC(Cl)CCc1ccc(OC)cc1C
InChIInChI=1S/C13H19ClO/c1-4-12(14)7-5-11-6-8-13(15-3)9-10(11)2/h6,8-9,12H,4-5,7H2,1-3H3
InChIKeyXFPSGMSTWDJGGL-UHFFFAOYSA-N
XLogP3.95
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 ≤ 53.95
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-(4-methoxy-2-methylphenyl)hexane-3,4-diol
CID 83936503
1-(4-methoxy-2-methylphenyl)-4,4-dimethylpentan-3-ol
CID 65316028
ethane;1-ethyl-4-methoxy-2-methylbenzene
CID 142129466
carbanide;1-ethyl-4-methoxy-2-methylbenzene;yttrium
CID 161093717
6-(4-methoxy-2-methylphenyl)-2-methylhexan-3-amine
CID 83936392
dichloro-[(4-methoxy-2-methylphenyl)methyl]phosphane
CID 88833819
3-(4-methoxy-2-methylphenyl)-N-propan-2-ylpropan-1-amine
CID 65315961
4-methoxy-1-[(4-methoxyphenyl)methyl]-2-methylbenzene
CID 15654338
(2R)-1-(4-methoxy-2-methylphenyl)propan-2-ol
CID 97009148
1-(2-azidoethyl)-4-methoxy-2-methylbenzene
CID 151451429
O-[(4-methoxy-2-methylphenyl)methyl]hydroxylamine
CID 117276532
1-(5-chloroheptyl)-4-methoxybenzene
CID 65443850

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropentyl)-4-methoxy-2-methylbenzene?
The IUPAC name of 1-(3-chloropentyl)-4-methoxy-2-methylbenzene (CID 65316392) is 1-(3-chloropentyl)-4-methoxy-2-methylbenzene.
What is the SMILES notation for 1-(3-chloropentyl)-4-methoxy-2-methylbenzene?
The canonical SMILES for 1-(3-chloropentyl)-4-methoxy-2-methylbenzene is CCC(Cl)CCc1ccc(OC)cc1C.
What is the InChIKey of 1-(3-chloropentyl)-4-methoxy-2-methylbenzene?
The InChIKey is XFPSGMSTWDJGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO/c1-4-12(14)7-5-11-6-8-13(15-3)9-10(11)2/h6,8-9,12H,4-5,7H2,1-3H3.
What are the key properties of 1-(3-chloropentyl)-4-methoxy-2-methylbenzene?
1-(3-chloropentyl)-4-methoxy-2-methylbenzene has a molecular weight of 226.75 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropentyl)-4-methoxy-2-methylbenzene is sourced from PubChem (CID 65316392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).