4-(1-chloro-3-methylbutyl)-1,2-diethoxybenzene

C15H23ClO2 — CID 63433848

IUPAC4-(1-chloro-3-methylbutyl)-1,2-diethoxybenzene
SMILESCCOc1ccc(C(Cl)CC(C)C)cc1OCC
InChIInChI=1S/C15H23ClO2/c1-5-17-14-8-7-12(10-15(14)18-6-2)13(16)9-11(3)4/h7-8,10-11,13H,5-6,9H2,1-4H3
InChIKeyKBXROWMDLZJNJS-UHFFFAOYSA-N
MW270.80 g/mol
LogP4.81
Rot. Bonds7

About 4-(1-chloro-3-methylbutyl)-1,2-diethoxybenzene

4-(1-chloro-3-methylbutyl)-1,2-diethoxybenzene (PubChem CID 63433848) has the molecular formula C15H23ClO2 and a molecular weight of 270.80 g/mol. Its IUPAC name is 4-(1-chloro-3-methylbutyl)-1,2-diethoxybenzene.

Molecular Properties

Compound Name4-(1-chloro-3-methylbutyl)-1,2-diethoxybenzene
PubChem CID63433848
Molecular FormulaC15H23ClO2
Molecular Weight270.80 g/mol
Exact Mass270.14
IUPAC Name4-(1-chloro-3-methylbutyl)-1,2-diethoxybenzene
SMILESCCOc1ccc(C(Cl)CC(C)C)cc1OCC
InChIInChI=1S/C15H23ClO2/c1-5-17-14-8-7-12(10-15(14)18-6-2)13(16)9-11(3)4/h7-8,10-11,13H,5-6,9H2,1-4H3
InChIKeyKBXROWMDLZJNJS-UHFFFAOYSA-N
XLogP4.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.80
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(1-chloro-3,3,3-trifluoropropyl)-1,2-diethoxybenzene
CID 61084159
[1-(3,4-diethoxyphenyl)-3-methylbutyl]hydrazine
CID 105199088
4-(1-chloro-2-ethylbutyl)-1,2-diethoxybenzene
CID 55199459
4-[chloro(phenyl)methyl]-1,2-diethoxybenzene
CID 61080986
1-bromo-2-(1-chloro-3-methylbutyl)-4,5-diethoxybenzene
CID 63432715
(1S)-1-(3,4-diethoxyphenyl)propan-1-ol
CID 82758130
2-ethoxy-1-methoxy-4-propan-2-ylbenzene
CID 22087689
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine
CID 171230019
2-[1-(3,4-diethoxyphenyl)ethyl]propane-1,3-diamine
CID 83923547
1-(3,4-diethoxyphenyl)-2-methyl-N-propylpropan-1-amine
CID 43496074
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171210418
2-(1-chloropropyl)-1-ethoxy-4-methylbenzene
CID 62302672

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloro-3-methylbutyl)-1,2-diethoxybenzene?
The IUPAC name of 4-(1-chloro-3-methylbutyl)-1,2-diethoxybenzene (CID 63433848) is 4-(1-chloro-3-methylbutyl)-1,2-diethoxybenzene.
What is the SMILES notation for 4-(1-chloro-3-methylbutyl)-1,2-diethoxybenzene?
The canonical SMILES for 4-(1-chloro-3-methylbutyl)-1,2-diethoxybenzene is CCOc1ccc(C(Cl)CC(C)C)cc1OCC.
What is the InChIKey of 4-(1-chloro-3-methylbutyl)-1,2-diethoxybenzene?
The InChIKey is KBXROWMDLZJNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClO2/c1-5-17-14-8-7-12(10-15(14)18-6-2)13(16)9-11(3)4/h7-8,10-11,13H,5-6,9H2,1-4H3.
What are the key properties of 4-(1-chloro-3-methylbutyl)-1,2-diethoxybenzene?
4-(1-chloro-3-methylbutyl)-1,2-diethoxybenzene has a molecular weight of 270.80 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloro-3-methylbutyl)-1,2-diethoxybenzene is sourced from PubChem (CID 63433848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).