2-tert-butyl-4-(3-chloropropyl)-1-propoxybenzene

C16H25ClO — CID 83934424

IUPAC2-tert-butyl-4-(3-chloropropyl)-1-propoxybenzene
SMILESCCCOc1ccc(CCCCl)cc1C(C)(C)C
InChIInChI=1S/C16H25ClO/c1-5-11-18-15-9-8-13(7-6-10-17)12-14(15)16(2,3)4/h8-9,12H,5-7,10-11H2,1-4H3
InChIKeyWKERKENXGAECCV-UHFFFAOYSA-N
MW268.83 g/mol
LogP4.94
Rot. Bonds6

About 2-tert-butyl-4-(3-chloropropyl)-1-propoxybenzene

2-tert-butyl-4-(3-chloropropyl)-1-propoxybenzene (PubChem CID 83934424) has the molecular formula C16H25ClO and a molecular weight of 268.83 g/mol. Its IUPAC name is 2-tert-butyl-4-(3-chloropropyl)-1-propoxybenzene.

Molecular Properties

Compound Name2-tert-butyl-4-(3-chloropropyl)-1-propoxybenzene
PubChem CID83934424
Molecular FormulaC16H25ClO
Molecular Weight268.83 g/mol
Exact Mass268.16
IUPAC Name2-tert-butyl-4-(3-chloropropyl)-1-propoxybenzene
SMILESCCCOc1ccc(CCCCl)cc1C(C)(C)C
InChIInChI=1S/C16H25ClO/c1-5-11-18-15-9-8-13(7-6-10-17)12-14(15)16(2,3)4/h8-9,12H,5-7,10-11H2,1-4H3
InChIKeyWKERKENXGAECCV-UHFFFAOYSA-N
XLogP4.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.83
LogP ≤ 54.94
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

2-[2-(3-tert-butyl-4-propoxyphenyl)ethyl]propane-1,3-diamine
CID 83934434
2-(2-tert-butyl-4-propylphenoxy)ethanol
CID 146523971
2-tert-butyl-4-(3-chloropropyl)-1-methylbenzene
CID 83939152
4-(chloromethyl)-1-propoxy-2-(trifluoromethyl)benzene
CID 63320761
4-bromo-2-tert-butyl-1-propoxybenzene
CID 22619457
4-[2-(3-tert-butyl-4-propoxyphenyl)ethyl]-1-ethyltriazole
CID 112718830
4-(3-tert-butyl-4-ethoxyphenyl)butanenitrile
CID 83934358
4-butyl-1-[3-(3,4-dichlorophenyl)propoxy]-2-(trifluoromethyl)benzene
CID 66596590
6-(3-tert-butyl-4-ethoxyphenyl)hexan-3-amine
CID 83934351
4-(chloromethyl)-1-pentoxy-2-(trifluoromethyl)benzene
CID 55224005
5-(2-tert-butyl-4-ethylphenoxy)pentanenitrile
CID 60673937
2-[1-(3-tert-butyl-4-propoxyphenyl)propan-2-yl]-3-ethyloxirane
CID 83934518

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(3-chloropropyl)-1-propoxybenzene?
The IUPAC name of 2-tert-butyl-4-(3-chloropropyl)-1-propoxybenzene (CID 83934424) is 2-tert-butyl-4-(3-chloropropyl)-1-propoxybenzene.
What is the SMILES notation for 2-tert-butyl-4-(3-chloropropyl)-1-propoxybenzene?
The canonical SMILES for 2-tert-butyl-4-(3-chloropropyl)-1-propoxybenzene is CCCOc1ccc(CCCCl)cc1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-4-(3-chloropropyl)-1-propoxybenzene?
The InChIKey is WKERKENXGAECCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClO/c1-5-11-18-15-9-8-13(7-6-10-17)12-14(15)16(2,3)4/h8-9,12H,5-7,10-11H2,1-4H3.
What are the key properties of 2-tert-butyl-4-(3-chloropropyl)-1-propoxybenzene?
2-tert-butyl-4-(3-chloropropyl)-1-propoxybenzene has a molecular weight of 268.83 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(3-chloropropyl)-1-propoxybenzene is sourced from PubChem (CID 83934424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).