2-bromo-5-(5-chloro-3-methylpentoxy)-1,3-dimethylbenzene

C14H20BrClO — CID 107723041

IUPAC2-bromo-5-(5-chloro-3-methylpentoxy)-1,3-dimethylbenzene
SMILESCc1cc(OCCC(C)CCCl)cc(C)c1Br
InChIInChI=1S/C14H20BrClO/c1-10(4-6-16)5-7-17-13-8-11(2)14(15)12(3)9-13/h8-10H,4-7H2,1-3H3
InChIKeyKTXNKCKMOUNFDF-UHFFFAOYSA-N
MW319.67 g/mol
LogP5.10
Rot. Bonds6

About 2-bromo-5-(5-chloro-3-methylpentoxy)-1,3-dimethylbenzene

2-bromo-5-(5-chloro-3-methylpentoxy)-1,3-dimethylbenzene (PubChem CID 107723041) has the molecular formula C14H20BrClO and a molecular weight of 319.67 g/mol. Its IUPAC name is 2-bromo-5-(5-chloro-3-methylpentoxy)-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-bromo-5-(5-chloro-3-methylpentoxy)-1,3-dimethylbenzene
PubChem CID107723041
Molecular FormulaC14H20BrClO
Molecular Weight319.67 g/mol
Exact Mass318.04
IUPAC Name2-bromo-5-(5-chloro-3-methylpentoxy)-1,3-dimethylbenzene
SMILESCc1cc(OCCC(C)CCCl)cc(C)c1Br
InChIInChI=1S/C14H20BrClO/c1-10(4-6-16)5-7-17-13-8-11(2)14(15)12(3)9-13/h8-10H,4-7H2,1-3H3
InChIKeyKTXNKCKMOUNFDF-UHFFFAOYSA-N
XLogP5.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.67
LogP ≤ 55.10
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

5-(4-bromo-3,5-dimethylphenoxy)-3-methylpentane-1-thiol
CID 107727257
2-bromo-1,3-dimethyl-5-(4-methylpentoxy)benzene
CID 107723972
(2S)-4-(4-bromo-3,5-dimethylphenoxy)butan-2-ol
CID 129387597
2-bromo-5-[(2R)-3-methoxy-2-methylpropoxy]-1,3-dimethylbenzene
CID 90065369
2-(4-bromo-3,5-dimethylphenoxy)acetonitrile
CID 22688454
4-(4-chloro-3,5-dimethylphenoxy)-N,2-dimethylbutan-1-amine
CID 112509062
6-(4-bromo-3,5-dimethylphenoxy)hexan-1-ol
CID 107723451
2-bromo-1,3-dimethyl-5-(3,3,3-trifluoropropoxy)benzene
CID 107723472
3-(4-bromo-3,5-dimethylphenoxy)propane-1-sulfonyl chloride
CID 107727027
5-(4-bromo-3,5-dimethylphenoxy)-N-(2-methylpropyl)pentan-1-amine
CID 107726323
1-(5-chloro-3-methylpentoxy)-2,4-dimethyl-5-nitrobenzene
CID 114088114
3-(4-bromo-3,5-dimethylphenoxy)-N-ethylpropan-1-amine
CID 92922065

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(5-chloro-3-methylpentoxy)-1,3-dimethylbenzene?
The IUPAC name of 2-bromo-5-(5-chloro-3-methylpentoxy)-1,3-dimethylbenzene (CID 107723041) is 2-bromo-5-(5-chloro-3-methylpentoxy)-1,3-dimethylbenzene.
What is the SMILES notation for 2-bromo-5-(5-chloro-3-methylpentoxy)-1,3-dimethylbenzene?
The canonical SMILES for 2-bromo-5-(5-chloro-3-methylpentoxy)-1,3-dimethylbenzene is Cc1cc(OCCC(C)CCCl)cc(C)c1Br.
What is the InChIKey of 2-bromo-5-(5-chloro-3-methylpentoxy)-1,3-dimethylbenzene?
The InChIKey is KTXNKCKMOUNFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClO/c1-10(4-6-16)5-7-17-13-8-11(2)14(15)12(3)9-13/h8-10H,4-7H2,1-3H3.
What are the key properties of 2-bromo-5-(5-chloro-3-methylpentoxy)-1,3-dimethylbenzene?
2-bromo-5-(5-chloro-3-methylpentoxy)-1,3-dimethylbenzene has a molecular weight of 319.67 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(5-chloro-3-methylpentoxy)-1,3-dimethylbenzene is sourced from PubChem (CID 107723041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).